(E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C31H33N3O2 — CID 58816189

IUPAC(E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2C1CCC(Cc2ccccc2)CC1)NO
InChIInChI=1S/C31H33N3O2/c35-31(33-36)20-15-26-13-18-29-28(22-26)32-30(19-14-23-7-3-1-4-8-23)34(29)27-16-11-25(12-17-27)21-24-9-5-2-6-10-24/h1-10,13,15,18,20,22,25,27,36H,11-12,14,16-17,19,21H2,(H,33,35)/b20-15+
InChIKeyKFVZEVZNHZSUHF-HMMYKYKNSA-N
MW479.62 g/mol
LogP6.31
Rot. Bonds8

About (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58816189) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58816189
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name(E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2C1CCC(Cc2ccccc2)CC1)NO
InChIInChI=1S/C31H33N3O2/c35-31(33-36)20-15-26-13-18-29-28(22-26)32-30(19-14-23-7-3-1-4-8-23)34(29)27-16-11-25(12-17-27)21-24-9-5-2-6-10-24/h1-10,13,15,18,20,22,25,27,36H,11-12,14,16-17,19,21H2,(H,33,35)/b20-15+
InChIKeyKFVZEVZNHZSUHF-HMMYKYKNSA-N
XLogP6.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 58816189) is (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2C1CCC(Cc2ccccc2)CC1)NO.
What is the InChIKey of (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is KFVZEVZNHZSUHF-HMMYKYKNSA-N. The full InChI is InChI=1S/C31H33N3O2/c35-31(33-36)20-15-26-13-18-29-28(22-26)32-30(19-14-23-7-3-1-4-8-23)34(29)27-16-11-25(12-17-27)21-24-9-5-2-6-10-24/h1-10,13,15,18,20,22,25,27,36H,11-12,14,16-17,19,21H2,(H,33,35)/b20-15+.
What are the key properties of (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 479.62 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58816189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).