N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide

C21H24N4O5 — CID 24647270

IUPACN-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O5/c1-13-5-6-14(11-17(13)25(29)30)19(27)22-12-18(26)23-15-7-9-16(10-8-15)24-20(28)21(2,3)4/h5-11H,12H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyFENRRKZDBHFHCC-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.26
Rot. Bonds6

About N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide

N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide (PubChem CID 24647270) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
PubChem CID24647270
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O5/c1-13-5-6-14(11-17(13)25(29)30)19(27)22-12-18(26)23-15-7-9-16(10-8-15)24-20(28)21(2,3)4/h5-11H,12H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyFENRRKZDBHFHCC-UHFFFAOYSA-N
XLogP3.26
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.26
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'}

Analyze N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide 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

4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 16962883
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
N-[2-(4-imidazo[1,2-a]pyridin-2-ylanilino)-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24598095
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24575004

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide (CID 24647270) is N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCC(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is FENRRKZDBHFHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-13-5-6-14(11-17(13)25(29)30)19(27)22-12-18(26)23-15-7-9-16(10-8-15)24-20(28)21(2,3)4/h5-11H,12H2,1-4H3,(H,22,27)(H,23,26)(H,24,28).
What are the key properties of N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 412.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 24647270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).