Q105214993

[object Object]
Name(2e)-n-{4-[(4-hydroxyphenyl)formamido]butyl}-3-phenylprop-2-enimidic acid
WikidataQ105214993
Mol. formulaC20H22N2O3
CAS registry number-
Mol. weight338.401

Representations

Temporary LOTUS idLTS0223115
Name(2e)-n-{4-[(4-hydroxyphenyl)formamido]butyl}-3-phenylprop-2-enimidic acid
Canonical SMILESO=C(NCCCCN=C(O)/C=C/c1ccccc1)c1ccc(O)cc1
2D SMILESO=C(NCCCCN=C(O)C=Cc1ccccc1)c1ccc(O)cc1
IUPAC name(2E)-N-{4-[(4-hydroxyphenyl)formamido]butyl}-3-phenylprop-2-enimidic acid
InChIInChI=1S/C20H22N2O3/c23-18-11-9-17(10-12-18)20(25)22-15-5-4-14-21-19(24)13-8-16-6-2-1-3-7-16/h1-3,6-13,23H,4-5,14-15H2,(H,21,24)(H,22,25)/b13-8+
InChIKeyPUAOAVBHSGXXDN-MDWZMJQESA-N
Deep SMILEScould not be computed
Murcko FrameworkN(=CC=Cc1ccccc1)CCCCNCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Aglaia  Aglaia perviridis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Aglaia  Aglaia perviridis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|Shikimates and PhenylpropanoidsOrnithine alkaloids|Polyamines|

Molecular Properties

Total atom number47
Heavy atom number25
Bond count26
Number of carbons20
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 0.94
Alogp3.05
Alogp29.3
Apol 54.4754
Bpol 26.9886
EccentricConnectivityIndexDescriptor 730
FmfDescriptor 0.88
Fsp3 0.2
FragmentComplexityDescriptor 1704.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2088
Xlogp 3.644
ZagrebIndex 116
TopoPSA 81.92