3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one

C18H24N2O3 — CID 70819195

IUPAC3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(C)=O)CC1)c(=O)n2C
InChIInChI=1S/C18H24N2O3/c1-12(21)14-6-4-13(5-7-14)11-20-17-10-15(23-3)8-9-16(17)19(2)18(20)22/h8-10,13-14H,4-7,11H2,1-3H3
InChIKeyIJNOSEQSXGLWII-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.74
Rot. Bonds4

About 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one

3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one (PubChem CID 70819195) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one
PubChem CID70819195
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(C)=O)CC1)c(=O)n2C
InChIInChI=1S/C18H24N2O3/c1-12(21)14-6-4-13(5-7-14)11-20-17-10-15(23-3)8-9-16(17)19(2)18(20)22/h8-10,13-14H,4-7,11H2,1-3H3
InChIKeyIJNOSEQSXGLWII-UHFFFAOYSA-N
XLogP2.74
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one (CID 70819195) is 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one is COc1ccc2c(c1)n(CC1CCC(C(C)=O)CC1)c(=O)n2C.
What is the InChIKey of 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The InChIKey is IJNOSEQSXGLWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12(21)14-6-4-13(5-7-14)11-20-17-10-15(23-3)8-9-16(17)19(2)18(20)22/h8-10,13-14H,4-7,11H2,1-3H3.
What are the key properties of 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one?
3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one has a molecular weight of 316.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one is sourced from PubChem (CID 70819195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).