ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate

C19H18ClN3O6 — CID 33286260

IUPACethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O6/c1-3-29-19(26)13-7-12(8-16(9-13)23(27)28)18(25)22(2)11-17(24)21-15-6-4-5-14(20)10-15/h4-10H,3,11H2,1-2H3,(H,21,24)
InChIKeyGBDCJGFNFSBCGO-UHFFFAOYSA-N
MW419.82 g/mol
LogP3.14
Rot. Bonds7

About ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate

ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate (PubChem CID 33286260) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
PubChem CID33286260
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC Nameethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O6/c1-3-29-19(26)13-7-12(8-16(9-13)23(27)28)18(25)22(2)11-17(24)21-15-6-4-5-14(20)10-15/h4-10H,3,11H2,1-2H3,(H,21,24)
InChIKeyGBDCJGFNFSBCGO-UHFFFAOYSA-N
XLogP3.14
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.14
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-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-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-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 9438488
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 38564020
ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 27795448
4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide
CID 38622669
ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
CID 38681937
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241
3-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 119294381
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 7718955
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 7942128
3-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide;hydrochloride
CID 119294380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate (CID 33286260) is ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is GBDCJGFNFSBCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6/c1-3-29-19(26)13-7-12(8-16(9-13)23(27)28)18(25)22(2)11-17(24)21-15-6-4-5-14(20)10-15/h4-10H,3,11H2,1-2H3,(H,21,24).
What are the key properties of ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 419.82 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 33286260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).