[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate

C11H13ClN2O3 — CID 7968005

IUPAC[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCN(C)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H13ClN2O3/c1-14(2)10(15)6-17-11(16)7-3-4-8(12)9(13)5-7/h3-5H,6,13H2,1-2H3
InChIKeyKASRCINNOFWALZ-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.17
Rot. Bonds3

About [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 7968005) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID7968005
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCN(C)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H13ClN2O3/c1-14(2)10(15)6-17-11(16)7-3-4-8(12)9(13)5-7/h3-5H,6,13H2,1-2H3
InChIKeyKASRCINNOFWALZ-UHFFFAOYSA-N
XLogP1.17
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 47485540
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 9417245
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
CID 8000893
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078876
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-(dimethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2115637
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 7968005) is [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate is CN(C)C(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is KASRCINNOFWALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-14(2)10(15)6-17-11(16)7-3-4-8(12)9(13)5-7/h3-5H,6,13H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 256.69 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7968005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).