4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide

C21H25N3O7 — CID 34778054

IUPAC4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N(CC)CC(=O)Nc2cccc(OC)c2)cc1OC
InChIInChI=1S/C21H25N3O7/c1-5-23(13-20(25)22-14-8-7-9-15(10-14)29-3)21(26)16-11-18(30-4)19(31-6-2)12-17(16)24(27)28/h7-12H,5-6,13H2,1-4H3,(H,22,25)
InChIKeyYUADEGKZCYTBJO-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.11
Rot. Bonds10

About 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide

4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide (PubChem CID 34778054) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide
PubChem CID34778054
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N(CC)CC(=O)Nc2cccc(OC)c2)cc1OC
InChIInChI=1S/C21H25N3O7/c1-5-23(13-20(25)22-14-8-7-9-15(10-14)29-3)21(26)16-11-18(30-4)19(31-6-2)12-17(16)24(27)28/h7-12H,5-6,13H2,1-4H3,(H,22,25)
InChIKeyYUADEGKZCYTBJO-UHFFFAOYSA-N
XLogP3.11
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 7769709
N-ethyl-2,3,4-trimethoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]benzamide
CID 55344386
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
2-[[2-(2-ethoxyphenoxy)acetyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 7958649
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]propanamide
CID 43011197
2-(N-ethyl-2-nitroanilino)-N-(3-methoxyphenyl)acetamide
CID 7410350
[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666441
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 26353614
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 34871494
N-ethyl-2-ethylsulfonyl-N-[2-(3-methoxyanilino)-2-oxoethyl]benzamide
CID 55383995
2-[ethyl-(2-phenoxyacetyl)amino]-N-(3-methoxyphenyl)acetamide
CID 9094787
5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide
CID 26975903

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide (CID 34778054) is 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)N(CC)CC(=O)Nc2cccc(OC)c2)cc1OC.
What is the InChIKey of 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide?
The InChIKey is YUADEGKZCYTBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-5-23(13-20(25)22-14-8-7-9-15(10-14)29-3)21(26)16-11-18(30-4)19(31-6-2)12-17(16)24(27)28/h7-12H,5-6,13H2,1-4H3,(H,22,25).
What are the key properties of 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide?
4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide has a molecular weight of 431.45 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide is sourced from PubChem (CID 34778054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).