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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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).