2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide

C16H17N3O3 — CID 2960830

IUPAC2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3/c1-12-4-2-3-5-15(12)16(20)18-11-10-17-13-6-8-14(9-7-13)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeyKULDICWYRYCEGO-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.75
Rot. Bonds6

About 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide

2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 2960830) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID2960830
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3/c1-12-4-2-3-5-15(12)16(20)18-11-10-17-13-6-8-14(9-7-13)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeyKULDICWYRYCEGO-UHFFFAOYSA-N
XLogP2.75
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide (CID 2960830) is 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide is Cc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is KULDICWYRYCEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-12-4-2-3-5-15(12)16(20)18-11-10-17-13-6-8-14(9-7-13)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20).
What are the key properties of 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide?
2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 299.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 2960830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).