3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide

C18H18N4O4 — CID 25299229

IUPAC3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide
SMILESCCn1c(=O)n(CCC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H18N4O4/c1-2-20-15-8-3-4-9-16(15)21(18(20)24)11-10-17(23)19-13-6-5-7-14(12-13)22(25)26/h3-9,12H,2,10-11H2,1H3,(H,19,23)
InChIKeyXCTXWBRYZJYVMN-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.76
Rot. Bonds6

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

3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide (PubChem CID 25299229) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide
PubChem CID25299229
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide
SMILESCCn1c(=O)n(CCC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H18N4O4/c1-2-20-15-8-3-4-9-16(15)21(18(20)24)11-10-17(23)19-13-6-5-7-14(12-13)22(25)26/h3-9,12H,2,10-11H2,1H3,(H,19,23)
InChIKeyXCTXWBRYZJYVMN-UHFFFAOYSA-N
XLogP2.76
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.76
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-[3-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 55609703
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-ethynylphenyl)propanamide
CID 30285225
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
CID 16961963
3-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoylamino]-N-propylbenzamide
CID 55705815
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 55719879
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide
CID 25299288
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
N-(4-butan-2-ylphenyl)-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 16574720
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 24559430
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 24564807
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide?
The IUPAC name of 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide (CID 25299229) is 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide is CCn1c(=O)n(CCC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide?
The InChIKey is XCTXWBRYZJYVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-2-20-15-8-3-4-9-16(15)21(18(20)24)11-10-17(23)19-13-6-5-7-14(12-13)22(25)26/h3-9,12H,2,10-11H2,1H3,(H,19,23).
What are the key properties of 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide?
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide has a molecular weight of 354.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 25299229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).