(E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide

C32H36N4O — CID 44534688

IUPAC(E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc2nc(-c3ccc(/C=C/C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1
InChIInChI=1S/C32H36N4O/c1-32(2,3)26-14-15-28-29(21-26)35-31(34-28)25-12-9-23(10-13-25)11-16-30(37)33-27-17-19-36(20-18-27)22-24-7-5-4-6-8-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,37)(H,34,35)/b16-11+
InChIKeyTWTCHQSSUPFFBT-LFIBNONCSA-N
MW492.67 g/mol
LogP6.32
Rot. Bonds6

About (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide

(E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide (PubChem CID 44534688) has the molecular formula C32H36N4O and a molecular weight of 492.67 g/mol. Its IUPAC name is (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide
PubChem CID44534688
Molecular FormulaC32H36N4O
Molecular Weight492.67 g/mol
Exact Mass492.29
IUPAC Name(E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc2nc(-c3ccc(/C=C/C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1
InChIInChI=1S/C32H36N4O/c1-32(2,3)26-14-15-28-29(21-26)35-31(34-28)25-12-9-23(10-13-25)11-16-30(37)33-27-17-19-36(20-18-27)22-24-7-5-4-6-8-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,37)(H,34,35)/b16-11+
InChIKeyTWTCHQSSUPFFBT-LFIBNONCSA-N
XLogP6.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-benzylpiperidin-4-yl)-3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide
CID 44534666
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-tert-butylphenyl)prop-2-enamide
CID 103597803
(E)-N-(1-benzylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26691379
(E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26014093
(E)-3-[6-[(1-benzylpiperidin-4-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 86603772
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26681698
2-[4-[(1-benzylpiperidin-4-yl)methoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 11524997
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26681649
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8590280
2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526314
(E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride
CID 70426836

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide (CID 44534688) is (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide is CC(C)(C)c1ccc2nc(-c3ccc(/C=C/C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1.
What is the InChIKey of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is TWTCHQSSUPFFBT-LFIBNONCSA-N. The full InChI is InChI=1S/C32H36N4O/c1-32(2,3)26-14-15-28-29(21-26)35-31(34-28)25-12-9-23(10-13-25)11-16-30(37)33-27-17-19-36(20-18-27)22-24-7-5-4-6-8-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,37)(H,34,35)/b16-11+.
What are the key properties of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide?
(E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 492.67 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 44534688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).