ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate

C20H19Cl2N3O6 — CID 25313437

IUPACethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(CC)CC(=O)Nc2c(Cl)cccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19Cl2N3O6/c1-3-24(11-17(26)23-18-15(21)6-5-7-16(18)22)19(27)12-8-13(20(28)31-4-2)10-14(9-12)25(29)30/h5-10H,3-4,11H2,1-2H3,(H,23,26)
InChIKeyZJFGSSKSVWFXRU-UHFFFAOYSA-N
MW468.29 g/mol
LogP4.18
Rot. Bonds8

About ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate

ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 25313437) has the molecular formula C20H19Cl2N3O6 and a molecular weight of 468.29 g/mol. Its IUPAC name is ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
PubChem CID25313437
Molecular FormulaC20H19Cl2N3O6
Molecular Weight468.29 g/mol
Exact Mass467.07
IUPAC Nameethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(CC)CC(=O)Nc2c(Cl)cccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19Cl2N3O6/c1-3-24(11-17(26)23-18-15(21)6-5-7-16(18)22)19(27)12-8-13(20(28)31-4-2)10-14(9-12)25(29)30/h5-10H,3-4,11H2,1-2H3,(H,23,26)
InChIKeyZJFGSSKSVWFXRU-UHFFFAOYSA-N
XLogP4.18
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate 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

ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 38564020
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 24553223
ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
CID 38681937
ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 33286260
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 7942128
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 25314718
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
4-tert-butyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylbenzamide
CID 25313738
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 9438488
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-phenoxybenzamide
CID 25313751
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 40605982
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate (CID 25313437) is ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(CC)CC(=O)Nc2c(Cl)cccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is ZJFGSSKSVWFXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O6/c1-3-24(11-17(26)23-18-15(21)6-5-7-16(18)22)19(27)12-8-13(20(28)31-4-2)10-14(9-12)25(29)30/h5-10H,3-4,11H2,1-2H3,(H,23,26).
What are the key properties of ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 468.29 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 25313437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).