ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate

C13H15Cl2NO3 — CID 60637290

IUPACethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-2-19-12(17)4-3-7-16-13(18)10-8-9(14)5-6-11(10)15/h5-6,8H,2-4,7H2,1H3,(H,16,18)
InChIKeyAEIUFDMCDCOUMI-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.07
Rot. Bonds6

About ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate

ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate (PubChem CID 60637290) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
PubChem CID60637290
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Nameethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-2-19-12(17)4-3-7-16-13(18)10-8-9(14)5-6-11(10)15/h5-6,8H,2-4,7H2,1H3,(H,16,18)
InChIKeyAEIUFDMCDCOUMI-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.07
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-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
ethyl 4-[2-[(2,5-dichlorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108573410
ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate
CID 78901898
ethyl N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 108573417
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]butanoate
CID 103604563
ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate
CID 80980209
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
CID 103734908
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
2,5-dichloro-N-[3-(diethylamino)propyl]benzamide
CID 2165306

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate (CID 60637290) is ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate?
The InChIKey is AEIUFDMCDCOUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-2-19-12(17)4-3-7-16-13(18)10-8-9(14)5-6-11(10)15/h5-6,8H,2-4,7H2,1H3,(H,16,18).
What are the key properties of ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate?
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate has a molecular weight of 304.17 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate is sourced from PubChem (CID 60637290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).