N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine

C21H20N4O2 — CID 591998

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine
SMILESCOc1ccc(CNc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1OC
InChIInChI=1S/C21H20N4O2/c1-26-19-8-5-14(10-20(19)27-2)12-23-16-6-7-17-18(11-16)25-21(24-17)15-4-3-9-22-13-15/h3-11,13,23H,12H2,1-2H3,(H,24,25)
InChIKeyLIWOLOITJRTBAM-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.25
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine

N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine (PubChem CID 591998) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine
PubChem CID591998
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine
SMILESCOc1ccc(CNc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1OC
InChIInChI=1S/C21H20N4O2/c1-26-19-8-5-14(10-20(19)27-2)12-23-16-6-7-17-18(11-16)25-21(24-17)15-4-3-9-22-13-15/h3-11,13,23H,12H2,1-2H3,(H,24,25)
InChIKeyLIWOLOITJRTBAM-UHFFFAOYSA-N
XLogP4.25
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine (CID 591998) is N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine is COc1ccc(CNc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine?
The InChIKey is LIWOLOITJRTBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-26-19-8-5-14(10-20(19)27-2)12-23-16-6-7-17-18(11-16)25-21(24-17)15-4-3-9-22-13-15/h3-11,13,23H,12H2,1-2H3,(H,24,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine has a molecular weight of 360.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine is sourced from PubChem (CID 591998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).