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

C17H19N3O5 — CID 9278136

IUPAC3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19N3O5/c1-24-15-8-7-12(11-16(15)25-2)17(21)19-10-9-18-13-5-3-4-6-14(13)20(22)23/h3-8,11,18H,9-10H2,1-2H3,(H,19,21)
InChIKeyCLDHARQQEOFMJW-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.45
Rot. Bonds8

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

3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 9278136) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID9278136
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19N3O5/c1-24-15-8-7-12(11-16(15)25-2)17(21)19-10-9-18-13-5-3-4-6-14(13)20(22)23/h3-8,11,18H,9-10H2,1-2H3,(H,19,21)
InChIKeyCLDHARQQEOFMJW-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

3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
CID 41275702
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 39636641
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46520903
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 16961898
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278604
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
3-methoxy-N-[2-[2-(2-nitroanilino)ethylamino]-2-oxoethyl]benzamide
CID 9278422

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide (CID 9278136) is 3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide is COc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is CLDHARQQEOFMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-24-15-8-7-12(11-16(15)25-2)17(21)19-10-9-18-13-5-3-4-6-14(13)20(22)23/h3-8,11,18H,9-10H2,1-2H3,(H,19,21).
What are the key properties of 3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
3,4-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 3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9278136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).