4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide

C16H16N4O4 — CID 37479645

IUPAC4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide
SMILESCc1c(NCC(=O)Nc2ccc(C(N)=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4/c1-10-13(3-2-4-14(10)20(23)24)18-9-15(21)19-12-7-5-11(6-8-12)16(17)22/h2-8,18H,9H2,1H3,(H2,17,22)(H,19,21)
InChIKeyGVQVHGPENZNNOU-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.05
Rot. Bonds6

About 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide

4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide (PubChem CID 37479645) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide
PubChem CID37479645
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide
SMILESCc1c(NCC(=O)Nc2ccc(C(N)=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4/c1-10-13(3-2-4-14(10)20(23)24)18-9-15(21)19-12-7-5-11(6-8-12)16(17)22/h2-8,18H,9H2,1H3,(H2,17,22)(H,19,21)
InChIKeyGVQVHGPENZNNOU-UHFFFAOYSA-N
XLogP2.05
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.05
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 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide 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-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide
CID 9102534
N-(3-bromophenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 9102349
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
CID 31732776
N-(2-ethylphenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 26525537
2-(2-methyl-3-nitroanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26525399
methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate
CID 26525465
2-(4-ethylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 51178521
4-[[2-(naphthalen-1-ylamino)acetyl]amino]benzamide
CID 46633439
4-[[2-(2-tert-butylanilino)acetyl]amino]benzamide
CID 46511009
(2-methyl-3-nitrophenyl)urea
CID 22416531

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide?
The IUPAC name of 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide (CID 37479645) is 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide is Cc1c(NCC(=O)Nc2ccc(C(N)=O)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide?
The InChIKey is GVQVHGPENZNNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-10-13(3-2-4-14(10)20(23)24)18-9-15(21)19-12-7-5-11(6-8-12)16(17)22/h2-8,18H,9H2,1H3,(H2,17,22)(H,19,21).
What are the key properties of 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide?
4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide has a molecular weight of 328.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide is sourced from PubChem (CID 37479645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).