ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate

C14H18ClNO3 — CID 113329829

IUPACethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C14H18ClNO3/c1-3-19-13(17)5-4-8-16-14(18)12-9-11(15)7-6-10(12)2/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyCDJVDWCZERFCAE-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate

ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate (PubChem CID 113329829) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
PubChem CID113329829
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Nameethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C14H18ClNO3/c1-3-19-13(17)5-4-8-16-14(18)12-9-11(15)7-6-10(12)2/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyCDJVDWCZERFCAE-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 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate
CID 78901898
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
N-(4-aminobutyl)-5-chloro-2-methylbenzamide
CID 82883578
ethyl 4-[2-[(2,5-dichlorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108573410
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]butanoate
CID 103604563
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
N-(6-bromohexyl)-5-chloro-2-methylbenzamide
CID 107847963
5-chloro-2-methyl-N-[3-(methylamino)propyl]benzamide
CID 82883709
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate (CID 113329829) is ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(Cl)ccc1C.
What is the InChIKey of ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate?
The InChIKey is CDJVDWCZERFCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-19-13(17)5-4-8-16-14(18)12-9-11(15)7-6-10(12)2/h6-7,9H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate?
ethyl 4-[(5-chloro-2-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-[(5-chloro-2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 113329829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).