3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide

C17H19N3O3 — CID 9308454

IUPAC3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O3/c1-12-9-13(2)11-14(10-12)17(21)19-8-7-18-15-3-5-16(6-4-15)20(22)23/h3-6,9-11,18H,7-8H2,1-2H3,(H,19,21)
InChIKeyMIMNSWVZKPPLFH-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.05
Rot. Bonds6

About 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide

3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 9308454) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID9308454
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O3/c1-12-9-13(2)11-14(10-12)17(21)19-8-7-18-15-3-5-16(6-4-15)20(22)23/h3-6,9-11,18H,7-8H2,1-2H3,(H,19,21)
InChIKeyMIMNSWVZKPPLFH-UHFFFAOYSA-N
XLogP3.05
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.05
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'}

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Related Compounds

4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011
4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9308941
4-ethoxy-3-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308893
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940
[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 40629950
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308635

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide (CID 9308454) is 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide is Cc1cc(C)cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is MIMNSWVZKPPLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-9-13(2)11-14(10-12)17(21)19-8-7-18-15-3-5-16(6-4-15)20(22)23/h3-6,9-11,18H,7-8H2,1-2H3,(H,19,21).
What are the key properties of 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide?
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 313.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9308454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).