N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide

C20H20BrN3O — CID 113201018

IUPACN-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
SMILESCc1ccc2nc3c(n2c1)CC(C(=O)Nc1ccc(C)c(Br)c1)CC3
InChIInChI=1S/C20H20BrN3O/c1-12-3-8-19-23-17-7-5-14(9-18(17)24(19)11-12)20(25)22-15-6-4-13(2)16(21)10-15/h3-4,6,8,10-11,14H,5,7,9H2,1-2H3,(H,22,25)
InChIKeyWKBQPKDFBWXFPI-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.46
Rot. Bonds2

About N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide

N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide (PubChem CID 113201018) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
PubChem CID113201018
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC NameN-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
SMILESCc1ccc2nc3c(n2c1)CC(C(=O)Nc1ccc(C)c(Br)c1)CC3
InChIInChI=1S/C20H20BrN3O/c1-12-3-8-19-23-17-7-5-14(9-18(17)24(19)11-12)20(25)22-15-6-4-13(2)16(21)10-15/h3-4,6,8,10-11,14H,5,7,9H2,1-2H3,(H,22,25)
InChIKeyWKBQPKDFBWXFPI-UHFFFAOYSA-N
XLogP4.46
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201012
N-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201005
N-(3,4-dimethoxyphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201029
N-(4-acetylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201034
N-(3,4-dimethylphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200799
2-methyl-N-(3-methylbutyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200971
2-methyl-N-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200923
azepan-1-yl-(2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl)methanone
CID 113200979
(4-methylpiperidin-1-yl)-(2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl)methanone
CID 113200908
N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201235
N-[(2-methoxyphenyl)methyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200932
N-[4-(diethylamino)phenyl]-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201225

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide (CID 113201018) is N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide is Cc1ccc2nc3c(n2c1)CC(C(=O)Nc1ccc(C)c(Br)c1)CC3.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide?
The InChIKey is WKBQPKDFBWXFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-12-3-8-19-23-17-7-5-14(9-18(17)24(19)11-12)20(25)22-15-6-4-13(2)16(21)10-15/h3-4,6,8,10-11,14H,5,7,9H2,1-2H3,(H,22,25).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide?
N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide has a molecular weight of 398.30 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 113201018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).