3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide

C23H28N4O4 — CID 84567705

IUPAC3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)CN(CCC(=O)Nc1cccc([N+](=O)[O-])c1C)C1CC1
InChIInChI=1S/C23H28N4O4/c1-15-6-4-7-16(2)23(15)25-22(29)14-26(18-10-11-18)13-12-21(28)24-19-8-5-9-20(17(19)3)27(30)31/h4-9,18H,10-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyHQCGKKPGFQSVOH-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.95
Rot. Bonds9

About 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide

3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 84567705) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID84567705
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)CN(CCC(=O)Nc1cccc([N+](=O)[O-])c1C)C1CC1
InChIInChI=1S/C23H28N4O4/c1-15-6-4-7-16(2)23(15)25-22(29)14-26(18-10-11-18)13-12-21(28)24-19-8-5-9-20(17(19)3)27(30)31/h4-9,18H,10-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyHQCGKKPGFQSVOH-UHFFFAOYSA-N
XLogP3.95
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
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'}

Analyze 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chloro-2-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567375
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567295
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2,4-dimethylphenyl)propanamide
CID 84567311
N-(5-chloro-2-methylphenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84566712
N-(2-butan-2-ylphenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567380
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(3,5-dimethylphenyl)propanamide
CID 84567313
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(4-hydroxyphenyl)propanamide
CID 84566689
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-propan-2-ylpropanamide
CID 84565827
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,3-dimethylphenyl)propanamide
CID 84567732
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(3-methylphenyl)propanamide
CID 84567301
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 84567286
3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid
CID 84565869

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide (CID 84567705) is 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide is Cc1cccc(C)c1NC(=O)CN(CCC(=O)Nc1cccc([N+](=O)[O-])c1C)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is HQCGKKPGFQSVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15-6-4-7-16(2)23(15)25-22(29)14-26(18-10-11-18)13-12-21(28)24-19-8-5-9-20(17(19)3)27(30)31/h4-9,18H,10-14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide?
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 424.50 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 84567705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).