[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate

C13H17ClN2O3 — CID 63663469

IUPAC[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
SMILESCCCCNC(=O)COC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-2-3-7-16-11(17)8-19-13(18)12-9(14)5-4-6-10(12)15/h4-6H,2-3,7-8,15H2,1H3,(H,16,17)
InChIKeyCOPDLODVBVVFCC-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.00
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate

[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate (PubChem CID 63663469) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
PubChem CID63663469
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
SMILESCCCCNC(=O)COC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-2-3-7-16-11(17)8-19-13(18)12-9(14)5-4-6-10(12)15/h4-6H,2-3,7-8,15H2,1H3,(H,16,17)
InChIKeyCOPDLODVBVVFCC-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-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate
CID 63662564
[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662025
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207
[2-(butylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414209
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104
(2-anilino-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663098
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287
2-amino-6-chloro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 63660422
2-ethylhexyl 2-amino-6-chlorobenzoate
CID 63663634
[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620389

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate (CID 63663469) is [2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate is CCCCNC(=O)COC(=O)c1c(N)cccc1Cl.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate?
The InChIKey is COPDLODVBVVFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-3-7-16-11(17)8-19-13(18)12-9(14)5-4-6-10(12)15/h4-6H,2-3,7-8,15H2,1H3,(H,16,17).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate?
[2-(butylamino)-2-oxoethyl] 2-amino-6-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-6-chlorobenzoate is sourced from PubChem (CID 63663469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).