N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine

C18H21N3O2 — CID 763669

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1OC
InChIInChI=1S/C18H21N3O2/c1-12-20-15-10-14(6-7-16(15)21(12)2)19-11-13-5-8-17(22-3)18(9-13)23-4/h5-10,19H,11H2,1-4H3
InChIKeyGAHJUOIVAKWIIW-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.51
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine

N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine (PubChem CID 763669) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine
PubChem CID763669
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1OC
InChIInChI=1S/C18H21N3O2/c1-12-20-15-10-14(6-7-16(15)21(12)2)19-11-13-5-8-17(22-3)18(9-13)23-4/h5-10,19H,11H2,1-4H3
InChIKeyGAHJUOIVAKWIIW-UHFFFAOYSA-N
XLogP3.51
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine (CID 763669) is N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine is COc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine?
The InChIKey is GAHJUOIVAKWIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-20-15-10-14(6-7-16(15)21(12)2)19-11-13-5-8-17(22-3)18(9-13)23-4/h5-10,19H,11H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine has a molecular weight of 311.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine is sourced from PubChem (CID 763669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).