5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one

C18H21N3O2 — CID 6471278

IUPAC5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccc(CNCc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H21N3O2/c1-20-16-9-6-14(10-17(16)21(2)18(20)22)12-19-11-13-4-7-15(23-3)8-5-13/h4-10,19H,11-12H2,1-3H3
InChIKeyIJSIMXFYANEECO-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.18
Rot. Bonds5

About 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 6471278) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID6471278
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccc(CNCc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H21N3O2/c1-20-16-9-6-14(10-17(16)21(2)18(20)22)12-19-11-13-4-7-15(23-3)8-5-13/h4-10,19H,11-12H2,1-3H3
InChIKeyIJSIMXFYANEECO-UHFFFAOYSA-N
XLogP2.18
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one (CID 6471278) is 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one is COc1ccc(CNCc2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is IJSIMXFYANEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20-16-9-6-14(10-17(16)21(2)18(20)22)12-19-11-13-4-7-15(23-3)8-5-13/h4-10,19H,11-12H2,1-3H3.
What are the key properties of 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 311.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methoxyphenyl)methylamino]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 6471278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).