N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide

C38H38N4O4 — CID 166635918

IUPACN-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C38H38N4O4/c1-3-32(27-7-5-4-6-8-27)38(29-14-16-30(43)17-15-29)28-12-9-26(10-13-28)11-21-36(44)39-23-24-40-37(45)22-20-35-41-33-19-18-31(46-2)25-34(33)42-35/h4-19,21,25,43H,3,20,22-24H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/b21-11+,38-32?
InChIKeyKZEBVSZDNUJETP-HFVQNJLVSA-N
MW614.75 g/mol
LogP6.52
Rot. Bonds13

About N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide

N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (PubChem CID 166635918) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
PubChem CID166635918
Molecular FormulaC38H38N4O4
Molecular Weight614.75 g/mol
Exact Mass614.29
IUPAC NameN-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C38H38N4O4/c1-3-32(27-7-5-4-6-8-27)38(29-14-16-30(43)17-15-29)28-12-9-26(10-13-28)11-21-36(44)39-23-24-40-37(45)22-20-35-41-33-19-18-31(46-2)25-34(33)42-35/h4-19,21,25,43H,3,20,22-24H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/b21-11+,38-32?
InChIKeyKZEBVSZDNUJETP-HFVQNJLVSA-N
XLogP6.52
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol
CID 9839919
(2R,3R,4S)-N-(2-((4-Methoxybenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamide
CID 460238
(2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((benzyloxy)carbonyl)tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamide
CID 460241
L-Lyxonamide, N-(1-(((1H-benzimidazol-2-ylmethyl)amino)carbonyl)-2-methylpropyl)-2,4,5-trideoxy-4-((2-((3-(4-hydroxyphenyl)-1-oxopropyl)amino)-3,3-dimethyl-1-oxobutyl)amino)-2-(((4-methoxyphenyl)methyl)amino)-5-phenyl-, (1(S),4(S))-
CID 460242
(2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide
CID 460243
tert-butyl N-[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]carbamate
CID 462712
2-Aminobenzyl-Substituted AHPPA deriv. 11
CID 5327568
N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
CID 166635451
(E)-N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-3-(4-methoxy-phenyl)-acrylamide
CID 674471
(5-hydroxy-1H-benzoimidazol-2-yl)-[4-(4-methyl-benzyl)-piperidin-1-yl]-methanone
CID 10291485
7-(5-methoxy-1H-benzo[d]imidazol-2-yl)isoindolin-1-one
CID 16666858
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4''-methoxybiphenyl-4-yl)methanone
CID 44565808

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The IUPAC name of N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (CID 166635918) is N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The canonical SMILES for N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1.
What is the InChIKey of N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The InChIKey is KZEBVSZDNUJETP-HFVQNJLVSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-3-32(27-7-5-4-6-8-27)38(29-14-16-30(43)17-15-29)28-12-9-26(10-13-28)11-21-36(44)39-23-24-40-37(45)22-20-35-41-33-19-18-31(46-2)25-34(33)42-35/h4-19,21,25,43H,3,20,22-24H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/b21-11+,38-32?.
What are the key properties of N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide has a molecular weight of 614.75 g/mol, XLogP of 6.52, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is sourced from PubChem (CID 166635918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).