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

C17H19N3O5 — CID 9278181

IUPAC2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H19N3O5/c1-24-12-7-8-13(16(11-12)25-2)17(21)19-10-9-18-14-5-3-4-6-15(14)20(22)23/h3-8,11,18H,9-10H2,1-2H3,(H,19,21)
InChIKeyPBISJFNZQMVONN-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.45
Rot. Bonds8

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

2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 9278181) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID9278181
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H19N3O5/c1-24-12-7-8-13(16(11-12)25-2)17(21)19-10-9-18-14-5-3-4-6-15(14)20(22)23/h3-8,11,18H,9-10H2,1-2H3,(H,19,21)
InChIKeyPBISJFNZQMVONN-UHFFFAOYSA-N
XLogP2.45
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
2-(2,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278952
2,4-dimethoxy-N-(2-nitrophenyl)benzamide
CID 5149681
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46520903
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278840
3-methoxy-N-[2-[2-(2-nitroanilino)ethylamino]-2-oxoethyl]benzamide
CID 9278422
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide
CID 134053807

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide (CID 9278181) is 2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide is COc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is PBISJFNZQMVONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-24-12-7-8-13(16(11-12)25-2)17(21)19-10-9-18-14-5-3-4-6-15(14)20(22)23/h3-8,11,18H,9-10H2,1-2H3,(H,19,21).
What are the key properties of 2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 345.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9278181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).