1,3-dimethyl-5-octanoylbenzimidazol-2-one

C17H24N2O2 — CID 62298843

IUPAC1,3-dimethyl-5-octanoylbenzimidazol-2-one
SMILESCCCCCCCC(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-8-9-16(20)13-10-11-14-15(12-13)19(3)17(21)18(14)2/h10-12H,4-9H2,1-3H3
InChIKeyAEXPJAGKVRDHEH-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.42
Rot. Bonds7

About 1,3-dimethyl-5-octanoylbenzimidazol-2-one

1,3-dimethyl-5-octanoylbenzimidazol-2-one (PubChem CID 62298843) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-octanoylbenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-octanoylbenzimidazol-2-one
PubChem CID62298843
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1,3-dimethyl-5-octanoylbenzimidazol-2-one
SMILESCCCCCCCC(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-8-9-16(20)13-10-11-14-15(12-13)19(3)17(21)18(14)2/h10-12H,4-9H2,1-3H3
InChIKeyAEXPJAGKVRDHEH-UHFFFAOYSA-N
XLogP3.42
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[3-(methylamino)propanoyl]benzimidazol-2-one
CID 82498508
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1,3-dimethyl-5-(3-methylpentanoyl)benzimidazol-2-one
CID 114874045
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-1,3-dimethylbenzimidazol-2-one
CID 11575101
1-(6-hydroxynaphthalen-2-yl)dodecan-1-one
CID 68907241
2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoethoxy]acetic acid
CID 62300427
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-octanoylbenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-octanoylbenzimidazol-2-one (CID 62298843) is 1,3-dimethyl-5-octanoylbenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-octanoylbenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-octanoylbenzimidazol-2-one is CCCCCCCC(=O)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-5-octanoylbenzimidazol-2-one?
The InChIKey is AEXPJAGKVRDHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-5-6-7-8-9-16(20)13-10-11-14-15(12-13)19(3)17(21)18(14)2/h10-12H,4-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-octanoylbenzimidazol-2-one?
1,3-dimethyl-5-octanoylbenzimidazol-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-octanoylbenzimidazol-2-one is sourced from PubChem (CID 62298843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).