N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide

C21H16N4O3 — CID 5011969

IUPACN-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
SMILESCc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C21H16N4O3/c1-14-22-19-13-16(9-12-20(19)24(14)17-5-3-2-4-6-17)23-21(26)15-7-10-18(11-8-15)25(27)28/h2-13H,1H3,(H,23,26)
InChIKeyNFWVLXTXKBBPDD-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.49
Rot. Bonds4

About N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide

N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide (PubChem CID 5011969) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
PubChem CID5011969
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
SMILESCc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C21H16N4O3/c1-14-22-19-13-16(9-12-20(19)24(14)17-5-3-2-4-6-17)23-21(26)15-7-10-18(11-8-15)25(27)28/h2-13H,1H3,(H,23,26)
InChIKeyNFWVLXTXKBBPDD-UHFFFAOYSA-N
XLogP4.49
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-[(R)-methylsulfinyl]benzamide
CID 94186960
N-(3-acetylphenyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 40723784
4-[bis(2-methylpropyl)sulfamoyl]-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzamide
CID 3567557
1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone
CID 71318567
N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide
CID 8698014
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
2-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-phenylbenzimidazole-5-carboxamide
CID 38465374
N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-[(R)-methylsulfinyl]propanamide
CID 97329327
N-(3-acetamido-2-methylphenyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 37067853
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 51482015
2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
CID 622425
N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4888580

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide?
The IUPAC name of N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide (CID 5011969) is N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide?
The canonical SMILES for N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide is Cc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1-c1ccccc1.
What is the InChIKey of N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide?
The InChIKey is NFWVLXTXKBBPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-14-22-19-13-16(9-12-20(19)24(14)17-5-3-2-4-6-17)23-21(26)15-7-10-18(11-8-15)25(27)28/h2-13H,1H3,(H,23,26).
What are the key properties of N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide?
N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide has a molecular weight of 372.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 5011969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).