[2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate

C12H15ClN2O3 — CID 63662564

IUPAC[2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate
SMILESCCCNC(=O)COC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-2-6-15-10(16)7-18-12(17)11-8(13)4-3-5-9(11)14/h3-5H,2,6-7,14H2,1H3,(H,15,16)
InChIKeySCAPRAZRRVEIQO-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.61
Rot. Bonds5

About [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate

[2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate (PubChem CID 63662564) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate
PubChem CID63662564
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate
SMILESCCCNC(=O)COC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-2-6-15-10(16)7-18-12(17)11-8(13)4-3-5-9(11)14/h3-5H,2,6-7,14H2,1H3,(H,15,16)
InChIKeySCAPRAZRRVEIQO-UHFFFAOYSA-N
XLogP1.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63663469
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207
[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662025
2-amino-6-chloro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 63660422
2-amino-6-chloro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 63660396
(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-6-methoxybenzoate
CID 81414209
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
(2-oxo-2-propan-2-yloxyethyl) 2-amino-6-chlorobenzoate
CID 63661316
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate (CID 63662564) is [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate is CCCNC(=O)COC(=O)c1c(N)cccc1Cl.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate?
The InChIKey is SCAPRAZRRVEIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-2-6-15-10(16)7-18-12(17)11-8(13)4-3-5-9(11)14/h3-5H,2,6-7,14H2,1H3,(H,15,16).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate?
[2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate has a molecular weight of 270.72 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate is sourced from PubChem (CID 63662564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).