[2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate

C17H17ClN2O3 — CID 2350074

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-20(2)13-7-5-6-12(10-13)17(22)23-11-16(21)19-15-9-4-3-8-14(15)18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyPCAUXQNXCAPRIA-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.20
Rot. Bonds5

About [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate

[2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 2350074) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID2350074
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-20(2)13-7-5-6-12(10-13)17(22)23-11-16(21)19-15-9-4-3-8-14(15)18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyPCAUXQNXCAPRIA-UHFFFAOYSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 5036272
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
2-(2-Chlorophenyl)-2-oxoethyl 3-(acetylamino)benzoate
CID 902717
(2-Morpholin-4-yl-2-oxoethyl) 3-amino-4-chlorobenzoate
CID 2097201
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
Methyl 3-(acetylamino)-4-chlorobenzoate
CID 820781
Benzyl 3-(acetylamino)benzoate
CID 2953717
Hexadecyl 3-[3-t-butyl-3-oxopropanamido]-4-chlorobenzoate
CID 15508756
Benzoic acid, 4-chloro-3-[(4,4-dimethyl-1,3-dioxopentyl)amino]-, dodecyl ester
CID 59874260
Clormecaine
CID 56732
Ethyl 3-{[4-(dimethylamino)benzoyl]amino}benzoate
CID 670729
2-(2-Chlorophenyl)-2-oxoethyl 3-(propionylamino)benzoate
CID 887620

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate (CID 2350074) is [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is PCAUXQNXCAPRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-20(2)13-7-5-6-12(10-13)17(22)23-11-16(21)19-15-9-4-3-8-14(15)18/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 332.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2350074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).