1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

C24H36BrN3O — CID 21186555

IUPAC1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2CBr)c2ccccc21
InChIInChI=1S/C24H36BrN3O/c1-2-27-22-12-8-9-13-23(22)28(24(27)29)21-14-15-26(18-20(21)16-25)17-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21H,2-7,10-11,14-18H2,1H3
InChIKeyKCICYSVYASKBTD-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.44
Rot. Bonds5

About 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 21186555) has the molecular formula C24H36BrN3O and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID21186555
Molecular FormulaC24H36BrN3O
Molecular Weight462.48 g/mol
Exact Mass461.20
IUPAC Name1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2CBr)c2ccccc21
InChIInChI=1S/C24H36BrN3O/c1-2-27-22-12-8-9-13-23(22)28(24(27)29)21-14-15-26(18-20(21)16-25)17-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21H,2-7,10-11,14-18H2,1H3
InChIKeyKCICYSVYASKBTD-UHFFFAOYSA-N
XLogP5.44
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 21186555) is 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2CBr)c2ccccc21.
What is the InChIKey of 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is KCICYSVYASKBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrN3O/c1-2-27-22-12-8-9-13-23(22)28(24(27)29)21-14-15-26(18-20(21)16-25)17-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21H,2-7,10-11,14-18H2,1H3.
What are the key properties of 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 462.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 21186555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).