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

C20H20BrN3O — CID 113201235

IUPACN-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
SMILESCc1ccn2c3c(nc2c1)CCC(C(=O)Nc1ccc(Br)cc1C)C3
InChIInChI=1S/C20H20BrN3O/c1-12-7-8-24-18-11-14(3-5-17(18)22-19(24)9-12)20(25)23-16-6-4-15(21)10-13(16)2/h4,6-10,14H,3,5,11H2,1-2H3,(H,23,25)
InChIKeyCMGMKVVQCQXEJC-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.46
Rot. Bonds2

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

N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide (PubChem CID 113201235) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
PubChem CID113201235
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC NameN-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
SMILESCc1ccn2c3c(nc2c1)CCC(C(=O)Nc1ccc(Br)cc1C)C3
InChIInChI=1S/C20H20BrN3O/c1-12-7-8-24-18-11-14(3-5-17(18)22-19(24)9-12)20(25)23-16-6-4-15(21)10-13(16)2/h4,6-10,14H,3,5,11H2,1-2H3,(H,23,25)
InChIKeyCMGMKVVQCQXEJC-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

3-methyl-N-propyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201080
N-[4-(diethylamino)phenyl]-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201225
N-[2-(4-fluorophenyl)ethyl]-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201125
N-(3,4-dimethylphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200799
N-(3-bromo-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201018
N-(2,4-dimethoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200838
N-(4-bromo-2-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60675882
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
N-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200893
N-ethyl-3-methyl-N-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201258
N-(5-methyl-1,2-oxazol-3-yl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200896
N-(3-chloro-4-methylphenyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113201012

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide (CID 113201235) is N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide is Cc1ccn2c3c(nc2c1)CCC(C(=O)Nc1ccc(Br)cc1C)C3.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide?
The InChIKey is CMGMKVVQCQXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-12-7-8-24-18-11-14(3-5-17(18)22-19(24)9-12)20(25)23-16-6-4-15(21)10-13(16)2/h4,6-10,14H,3,5,11H2,1-2H3,(H,23,25).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide?
N-(4-bromo-2-methylphenyl)-3-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-(4-bromo-2-methylphenyl)-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 113201235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).