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

C17H19N3O3 — CID 9278238

IUPAC3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H19N3O3/c1-12-7-8-14(11-13(12)2)17(21)19-10-9-18-15-5-3-4-6-16(15)20(22)23/h3-8,11,18H,9-10H2,1-2H3,(H,19,21)
InChIKeyATZGNYHUNWWCBQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.05
Rot. Bonds6

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

3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 9278238) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID9278238
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H19N3O3/c1-12-7-8-14(11-13(12)2)17(21)19-10-9-18-15-5-3-4-6-16(15)20(22)23/h3-8,11,18H,9-10H2,1-2H3,(H,19,21)
InChIKeyATZGNYHUNWWCBQ-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

3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41275493
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
CID 41275702
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
5-methyl-N-[2-(2-nitroanilino)ethyl]-1,2-oxazole-3-carboxamide
CID 9278708
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278108
2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 55489558
N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
CID 9278940

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide (CID 9278238) is 3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide is Cc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is ATZGNYHUNWWCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-7-8-14(11-13(12)2)17(21)19-10-9-18-15-5-3-4-6-16(15)20(22)23/h3-8,11,18H,9-10H2,1-2H3,(H,19,21).
What are the key properties of 3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide?
3,4-dimethyl-N-[2-(2-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 3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9278238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).