1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone

C27H31N3O — CID 46092198

IUPAC1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone
SMILESO=C(CC1=CCCCC1)N1CCC(n2c(Cc3ccccc3)nc3ccccc32)CC1
InChIInChI=1S/C27H31N3O/c31-27(20-22-11-5-2-6-12-22)29-17-15-23(16-18-29)30-25-14-8-7-13-24(25)28-26(30)19-21-9-3-1-4-10-21/h1,3-4,7-11,13-14,23H,2,5-6,12,15-20H2
InChIKeyHPWCLIQYTRKUEC-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.68
Rot. Bonds5

About 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone

1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone (PubChem CID 46092198) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone
PubChem CID46092198
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone
SMILESO=C(CC1=CCCCC1)N1CCC(n2c(Cc3ccccc3)nc3ccccc32)CC1
InChIInChI=1S/C27H31N3O/c31-27(20-22-11-5-2-6-12-22)29-17-15-23(16-18-29)30-25-14-8-7-13-24(25)28-26(30)19-21-9-3-1-4-10-21/h1,3-4,7-11,13-14,23H,2,5-6,12,15-20H2
InChIKeyHPWCLIQYTRKUEC-UHFFFAOYSA-N
XLogP5.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one
CID 92772347
4-[4-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]piperidin-1-yl]-4-oxobutanamide
CID 42431242
(2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one
CID 92772684
2-(2-benzylbenzimidazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 16995636
1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 75399301
1-(4-acetylpiperazin-1-yl)-2-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]ethanone
CID 136520142
(2S)-2-amino-1-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 129393280
N-[1-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-2-phenylethyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 126462774
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[2-(phenoxymethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
CID 42437655
(2R)-2-amino-1-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120873998
2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone
CID 129007494
2-(chloromethyl)-1-cyclobutylbenzimidazole
CID 62416767

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone?
The IUPAC name of 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone (CID 46092198) is 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone?
The canonical SMILES for 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone is O=C(CC1=CCCCC1)N1CCC(n2c(Cc3ccccc3)nc3ccccc32)CC1.
What is the InChIKey of 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone?
The InChIKey is HPWCLIQYTRKUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c31-27(20-22-11-5-2-6-12-22)29-17-15-23(16-18-29)30-25-14-8-7-13-24(25)28-26(30)19-21-9-3-1-4-10-21/h1,3-4,7-11,13-14,23H,2,5-6,12,15-20H2.
What are the key properties of 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone?
1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone has a molecular weight of 413.57 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone is sourced from PubChem (CID 46092198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).