3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide

C19H20N4O3 — CID 46514864

IUPAC3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCCn2c(C)nc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3/c1-13-7-5-8-15(18(13)23(25)26)19(24)20-11-6-12-22-14(2)21-16-9-3-4-10-17(16)22/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,24)
InChIKeyAGBPHBPRQBIZDR-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.38
Rot. Bonds6

About 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide

3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide (PubChem CID 46514864) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide
PubChem CID46514864
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCCn2c(C)nc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3/c1-13-7-5-8-15(18(13)23(25)26)19(24)20-11-6-12-22-14(2)21-16-9-3-4-10-17(16)22/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,24)
InChIKeyAGBPHBPRQBIZDR-UHFFFAOYSA-N
XLogP3.38
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 55966723
N-(5-iodopentyl)-3-methyl-2-nitrobenzamide
CID 107322295
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
2-chloro-6-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 110292027
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide
CID 46514997
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
4,5-dichloro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 78839389
3-bromo-2-hydroxy-5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 51122866
2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-5-(methylsulfamoyl)benzamide
CID 35800173
1-benzyl-2,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrrole-3-carboxamide
CID 55451237
N-[2-[3-(2-methylbenzimidazol-1-yl)propylcarbamoyl]phenyl]thiophene-3-carboxamide
CID 55523213

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide?
The IUPAC name of 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide (CID 46514864) is 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide is Cc1cccc(C(=O)NCCCn2c(C)nc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide?
The InChIKey is AGBPHBPRQBIZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-13-7-5-8-15(18(13)23(25)26)19(24)20-11-6-12-22-14(2)21-16-9-3-4-10-17(16)22/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,24).
What are the key properties of 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide?
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide has a molecular weight of 352.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide is sourced from PubChem (CID 46514864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).