3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide

C17H16N4O4 — CID 16961963

IUPAC3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H16N4O4/c1-19-14-4-2-3-5-15(14)20(17(19)23)11-10-16(22)18-12-6-8-13(9-7-12)21(24)25/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyZRUPMXHPGBXMKC-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.28
Rot. Bonds5

About 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide

3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide (PubChem CID 16961963) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
PubChem CID16961963
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H16N4O4/c1-19-14-4-2-3-5-15(14)20(17(19)23)11-10-16(22)18-12-6-8-13(9-7-12)21(24)25/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyZRUPMXHPGBXMKC-UHFFFAOYSA-N
XLogP2.28
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-ethylphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16591399
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide
CID 25299229
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-pyridin-3-ylpropanamide
CID 31245066
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 16598987
N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 47120394
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(3-methylsulfonylphenyl)propanamide
CID 18139030
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16602721
N-[4-(carbamoylamino)phenyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 33154220
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 16591022
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-phenylphenyl)acetamide
CID 24609349
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316196
N-(2-methyl-1,3-benzothiazol-6-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16592754

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide (CID 16961963) is 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide is Cn1c(=O)n(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide?
The InChIKey is ZRUPMXHPGBXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-19-14-4-2-3-5-15(14)20(17(19)23)11-10-16(22)18-12-6-8-13(9-7-12)21(24)25/h2-9H,10-11H2,1H3,(H,18,22).
What are the key properties of 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide?
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide has a molecular weight of 340.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 16961963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).