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

C23H34N4O2 — CID 93015049

IUPAC(3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(c2nc3ccccc3n2CC2CCCCC2)C1
InChIInChI=1S/C23H34N4O2/c1-29-15-13-24-22(28)19-10-7-14-26(17-19)23-25-20-11-5-6-12-21(20)27(23)16-18-8-3-2-4-9-18/h5-6,11-12,18-19H,2-4,7-10,13-17H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyCSCWPXZVKAGZHH-IBGZPJMESA-N
MW398.55 g/mol
LogP3.60
Rot. Bonds7

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

(3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (PubChem CID 93015049) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
PubChem CID93015049
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(c2nc3ccccc3n2CC2CCCCC2)C1
InChIInChI=1S/C23H34N4O2/c1-29-15-13-24-22(28)19-10-7-14-26(17-19)23-25-20-11-5-6-12-21(20)27(23)16-18-8-3-2-4-9-18/h5-6,11-12,18-19H,2-4,7-10,13-17H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyCSCWPXZVKAGZHH-IBGZPJMESA-N
XLogP3.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(2-methoxyethyl)-1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 93015076
(3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93015043
N-(3-methoxypropyl)-1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 46106619
1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 42880139
1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide
CID 42880141
N-(2-ethenoxyethyl)-1-(1-ethylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 43817815
(3S)-N-(2-ethenoxyethyl)-1-(1-methylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 51494599
methyl 2-[[(3R)-1-(1-ethylbenzimidazol-2-yl)piperidine-3-carbonyl]amino]acetate
CID 51494618
N-(2-methoxyethyl)-1-(1-propylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 46106595
1-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 90609959
1-[1-(2-methoxyethyl)benzimidazol-2-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 42880181
N-cyclohexyl-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]piperidine-4-carboxamide
CID 46106517

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (CID 93015049) is (3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is COCCNC(=O)[C@H]1CCCN(c2nc3ccccc3n2CC2CCCCC2)C1.
What is the InChIKey of (3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The InChIKey is CSCWPXZVKAGZHH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34N4O2/c1-29-15-13-24-22(28)19-10-7-14-26(17-19)23-25-20-11-5-6-12-21(20)27(23)16-18-8-3-2-4-9-18/h5-6,11-12,18-19H,2-4,7-10,13-17H2,1H3,(H,24,28)/t19-/m0/s1.
What are the key properties of (3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
(3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 93015049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).