N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide

C19H22N4O4 — CID 46478294

IUPACN-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O4/c1-3-18(24)21-14-9-8-13(2)16(12-14)22-19(25)10-11-20-15-6-4-5-7-17(15)23(26)27/h4-9,12,20H,3,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyPODLHAHILOUSJO-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.69
Rot. Bonds8

About N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide

N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide (PubChem CID 46478294) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
PubChem CID46478294
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC NameN-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O4/c1-3-18(24)21-14-9-8-13(2)16(12-14)22-19(25)10-11-20-15-6-4-5-7-17(15)23(26)27/h4-9,12,20H,3,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyPODLHAHILOUSJO-UHFFFAOYSA-N
XLogP3.69
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.69
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-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
N-(1-methyl-6-oxo-3-pyridinyl)-3-(2-nitroanilino)propanamide
CID 47067450
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
CID 24620463
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
N-[3-nitro-4-(propylamino)phenyl]propanamide
CID 90820833
N-(2-methyl-6-propan-2-ylphenyl)-3-(2-nitroanilino)propanamide
CID 16962812
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
CID 16962406
N-(3,4-dimethylphenyl)-3-(2-methylanilino)propanamide
CID 109034069
3-(2-nitroanilino)-N-[3-(1H-pyrazol-5-yl)phenyl]propanamide
CID 46412486
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide
CID 55518112

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide (CID 46478294) is N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide is CCC(=O)Nc1ccc(C)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide?
The InChIKey is PODLHAHILOUSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-3-18(24)21-14-9-8-13(2)16(12-14)22-19(25)10-11-20-15-6-4-5-7-17(15)23(26)27/h4-9,12,20H,3,10-11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide?
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide has a molecular weight of 370.41 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 46478294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).