ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate

C18H18ClN3O5 — CID 54235461

IUPACethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O5/c1-2-27-17(23)9-10-20-18(24)15-11-14(22(25)26)7-8-16(15)21-13-5-3-12(19)4-6-13/h3-8,11,21H,2,9-10H2,1H3,(H,20,24)
InChIKeyQMGIYKPBFIJETE-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.67
Rot. Bonds8

About ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate

ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate (PubChem CID 54235461) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate
PubChem CID54235461
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Nameethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O5/c1-2-27-17(23)9-10-20-18(24)15-11-14(22(25)26)7-8-16(15)21-13-5-3-12(19)4-6-13/h3-8,11,21H,2,9-10H2,1H3,(H,20,24)
InChIKeyQMGIYKPBFIJETE-UHFFFAOYSA-N
XLogP3.67
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.67
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557
3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid
CID 67824851
5-amino-2-(4-chloroanilino)-N-propylbenzamide
CID 100645514
2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 30386129
ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
CID 99798720
2-hydrazinyl-5-nitro-N-(3-propoxypropyl)benzamide
CID 82941980
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]-N-methyl-5-nitrobenzamide
CID 86829368
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
N-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-5-nitrobenzamide
CID 60599919
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 50851083
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate (CID 54235461) is ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate?
The InChIKey is QMGIYKPBFIJETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-2-27-17(23)9-10-20-18(24)15-11-14(22(25)26)7-8-16(15)21-13-5-3-12(19)4-6-13/h3-8,11,21H,2,9-10H2,1H3,(H,20,24).
What are the key properties of ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate?
ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate has a molecular weight of 391.81 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate is sourced from PubChem (CID 54235461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).