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'}

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Related Compounds

1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 45269626
1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186476
1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186450
1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 139908801
1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one
CID 69240540
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-[2-(methylamino)ethyl]benzimidazol-2-one
CID 21186512
(3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide
CID 139908815
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one
CID 15908030
1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one
CID 155569742
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-hydroxybenzimidazol-2-one
CID 21186441
ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
CID 10525802
bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 159921530

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).