3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid

C13H17N3O5 — CID 82992665

IUPAC3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
SMILESCNC(=O)c1ccc(NCC(C)CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-8(5-12(17)18)7-15-10-4-3-9(13(19)14-2)6-11(10)16(20)21/h3-4,6,8,15H,5,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXQDQSQDRPLHVES-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.48
Rot. Bonds7

About 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid

3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid (PubChem CID 82992665) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
PubChem CID82992665
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
SMILESCNC(=O)c1ccc(NCC(C)CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-8(5-12(17)18)7-15-10-4-3-9(13(19)14-2)6-11(10)16(20)21/h3-4,6,8,15H,5,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXQDQSQDRPLHVES-UHFFFAOYSA-N
XLogP1.48
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
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-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
CID 175423902
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
CID 133287211
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
CID 94805755
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid?
The IUPAC name of 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid (CID 82992665) is 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid?
The canonical SMILES for 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid is CNC(=O)c1ccc(NCC(C)CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid?
The InChIKey is XQDQSQDRPLHVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(5-12(17)18)7-15-10-4-3-9(13(19)14-2)6-11(10)16(20)21/h3-4,6,8,15H,5,7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid?
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid is sourced from PubChem (CID 82992665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).