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

C18H21N3O6 — CID 9278201

IUPAC2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOc1cc(OC)c(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N3O6/c1-25-15-11-17(27-3)16(26-2)10-12(15)18(22)20-9-8-19-13-6-4-5-7-14(13)21(23)24/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)
InChIKeyATEKNEVCKOYZIZ-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.46
Rot. Bonds9

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

2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 9278201) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID9278201
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOc1cc(OC)c(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N3O6/c1-25-15-11-17(27-3)16(26-2)10-12(15)18(22)20-9-8-19-13-6-4-5-7-14(13)21(23)24/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)
InChIKeyATEKNEVCKOYZIZ-UHFFFAOYSA-N
XLogP2.46
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2,4,5-trimethoxy-N-[2-(2-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

Related Compounds

2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46520903
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
CID 41275702
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
2-(2,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278952
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278604
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 39636641

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide (CID 9278201) is 2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide is COc1cc(OC)c(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is ATEKNEVCKOYZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-25-15-11-17(27-3)16(26-2)10-12(15)18(22)20-9-8-19-13-6-4-5-7-14(13)21(23)24/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22).
What are the key properties of 2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 375.38 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9278201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).