5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one

C24H28N2O5 — CID 18509734

IUPAC5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(C(C)=O)cc32)cc1OC
InChIInChI=1S/C24H28N2O5/c1-15(27)17-5-10-20-21(13-17)25(14-16-4-11-22(30-2)23(12-16)31-3)24(29)26(20)18-6-8-19(28)9-7-18/h4-5,10-13,18-19,28H,6-9,14H2,1-3H3
InChIKeyJVQBXIVZFLURHO-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.55
Rot. Bonds6

About 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one

5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one (PubChem CID 18509734) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one
PubChem CID18509734
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(C(C)=O)cc32)cc1OC
InChIInChI=1S/C24H28N2O5/c1-15(27)17-5-10-20-21(13-17)25(14-16-4-11-22(30-2)23(12-16)31-3)24(29)26(20)18-6-8-19(28)9-7-18/h4-5,10-13,18-19,28H,6-9,14H2,1-3H3
InChIKeyJVQBXIVZFLURHO-UHFFFAOYSA-N
XLogP3.55
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one
CID 11201759
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile
CID 18509726
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one
CID 18509832
[2-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]cyclopentyl] acetate
CID 18509864
3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 142292038
tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 18509669
3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane
CID 142292037
tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
CID 59587063
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
CID 18509884
N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide
CID 59587237
1-[(5-acetyl-2-methoxyphenyl)methyl]-3-cyclopropylimidazol-2-one
CID 80579970
6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione
CID 151559568

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one?
The IUPAC name of 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one (CID 18509734) is 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one.
What is the SMILES notation for 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one?
The canonical SMILES for 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one is COc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(C(C)=O)cc32)cc1OC.
What is the InChIKey of 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one?
The InChIKey is JVQBXIVZFLURHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-15(27)17-5-10-20-21(13-17)25(14-16-4-11-22(30-2)23(12-16)31-3)24(29)26(20)18-6-8-19(28)9-7-18/h4-5,10-13,18-19,28H,6-9,14H2,1-3H3.
What are the key properties of 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one?
5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one has a molecular weight of 424.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one is sourced from PubChem (CID 18509734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).