1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide

C28H36N4O — CID 42880141

IUPAC1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(c2nc3ccccc3n2CC2CCCCC2)C1)c1ccccc1
InChIInChI=1S/C28H36N4O/c1-21(23-13-6-3-7-14-23)29-27(33)24-15-10-18-31(20-24)28-30-25-16-8-9-17-26(25)32(28)19-22-11-4-2-5-12-22/h3,6-9,13-14,16-17,21-22,24H,2,4-5,10-12,15,18-20H2,1H3,(H,29,33)
InChIKeyKNQPRLDQNAQZOI-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.71
Rot. Bonds6

About 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide

1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide (PubChem CID 42880141) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide
PubChem CID42880141
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(c2nc3ccccc3n2CC2CCCCC2)C1)c1ccccc1
InChIInChI=1S/C28H36N4O/c1-21(23-13-6-3-7-14-23)29-27(33)24-15-10-18-31(20-24)28-30-25-16-8-9-17-26(25)32(28)19-22-11-4-2-5-12-22/h3,6-9,13-14,16-17,21-22,24H,2,4-5,10-12,15,18-20H2,1H3,(H,29,33)
InChIKeyKNQPRLDQNAQZOI-UHFFFAOYSA-N
XLogP5.71
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide (CID 42880141) is 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide is CC(NC(=O)C1CCCN(c2nc3ccccc3n2CC2CCCCC2)C1)c1ccccc1.
What is the InChIKey of 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide?
The InChIKey is KNQPRLDQNAQZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-21(23-13-6-3-7-14-23)29-27(33)24-15-10-18-31(20-24)28-30-25-16-8-9-17-26(25)32(28)19-22-11-4-2-5-12-22/h3,6-9,13-14,16-17,21-22,24H,2,4-5,10-12,15,18-20H2,1H3,(H,29,33).
What are the key properties of 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide?
1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 42880141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).