ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate

C14H18ClNO3 — CID 80980209

IUPACethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-3-19-13(17)5-4-6-16-14(18)11-7-10(2)8-12(15)9-11/h7-9H,3-6H2,1-2H3,(H,16,18)
InChIKeyNKYYREPZCBWKNK-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate

ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate (PubChem CID 80980209) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate
PubChem CID80980209
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Nameethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-3-19-13(17)5-4-6-16-14(18)11-7-10(2)8-12(15)9-11/h7-9H,3-6H2,1-2H3,(H,16,18)
InChIKeyNKYYREPZCBWKNK-UHFFFAOYSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3,5-dichlorobenzoyl)amino]propanoate
CID 47437680
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
N-(5-bromopentyl)-3-chloro-5-methylbenzamide
CID 107321722
ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate
CID 103826754
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
CID 103734908
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
3-chloro-N-(5-hydroxy-4-methylpentyl)-5-methylbenzamide
CID 113340834
5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440696

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate (CID 80980209) is ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate?
The InChIKey is NKYYREPZCBWKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-19-13(17)5-4-6-16-14(18)11-7-10(2)8-12(15)9-11/h7-9H,3-6H2,1-2H3,(H,16,18).
What are the key properties of ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate?
ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate has a molecular weight of 283.76 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 80980209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).