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

C25H37N3O — CID 21186450

IUPAC1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESC=CC1CN(CC2CCCCCCC2)CCC1n1c(=O)n(CC)c2ccccc21
InChIInChI=1S/C25H37N3O/c1-3-21-19-26(18-20-12-8-6-5-7-9-13-20)17-16-22(21)28-24-15-11-10-14-23(24)27(4-2)25(28)29/h3,10-11,14-15,20-22H,1,4-9,12-13,16-19H2,2H3
InChIKeyUBYHNJXEFIHHIO-UHFFFAOYSA-N
MW395.59 g/mol
LogP5.23
Rot. Bonds5

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

1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 21186450) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID21186450
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESC=CC1CN(CC2CCCCCCC2)CCC1n1c(=O)n(CC)c2ccccc21
InChIInChI=1S/C25H37N3O/c1-3-21-19-26(18-20-12-8-6-5-7-9-13-20)17-16-22(21)28-24-15-11-10-14-23(24)27(4-2)25(28)29/h3,10-11,14-15,20-22H,1,4-9,12-13,16-19H2,2H3
InChIKeyUBYHNJXEFIHHIO-UHFFFAOYSA-N
XLogP5.23
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186555
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-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 139908801
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-[2-(methylamino)ethyl]benzimidazol-2-one
CID 21186512
1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one
CID 69240540
(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-[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
1-(cyclobutylmethyl)-3-methylbenzimidazol-2-one
CID 115761324
N-cyclohexyl-2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-methylacetamide
CID 16577165

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 21186450) is 1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one is C=CC1CN(CC2CCCCCCC2)CCC1n1c(=O)n(CC)c2ccccc21.
What is the InChIKey of 1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is UBYHNJXEFIHHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O/c1-3-21-19-26(18-20-12-8-6-5-7-9-13-20)17-16-22(21)28-24-15-11-10-14-23(24)27(4-2)25(28)29/h3,10-11,14-15,20-22H,1,4-9,12-13,16-19H2,2H3.
What are the key properties of 1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 395.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 21186450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).