[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate

C13H17ClN2O3 — CID 7864446

IUPAC[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H17ClN2O3/c1-2-3-6-16-12(17)8-19-13(18)10-5-4-9(14)7-11(10)15/h4-5,7H,2-3,6,8,15H2,1H3,(H,16,17)
InChIKeyCLKUXVZDVNECGW-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.00
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7864446) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7864446
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H17ClN2O3/c1-2-3-6-16-12(17)8-19-13(18)10-5-4-9(14)7-11(10)15/h4-5,7H,2-3,6,8,15H2,1H3,(H,16,17)
InChIKeyCLKUXVZDVNECGW-UHFFFAOYSA-N
XLogP2.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620389
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630702
2-(2-amino-5-chlorophenoxy)-N-butylacetamide
CID 62305003
[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
propyl 2-amino-4-chlorobenzoate
CID 28690133
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 60642858
(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2389727
[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63663469
[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7864446) is [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate is CCCCNC(=O)COC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is CLKUXVZDVNECGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-3-6-16-12(17)8-19-13(18)10-5-4-9(14)7-11(10)15/h4-5,7H,2-3,6,8,15H2,1H3,(H,16,17).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 284.74 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7864446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).