[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate

C19H21ClN2O3 — CID 8532517

IUPAC[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(N(C)C)c1)c1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O3/c1-13(14-6-4-8-16(20)10-14)21-18(23)12-25-19(24)15-7-5-9-17(11-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyXJVBYYGFDYHLIT-CYBMUJFWSA-N
MW360.84 g/mol
LogP3.44
Rot. Bonds6

About [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate

[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 8532517) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID8532517
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(N(C)C)c1)c1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O3/c1-13(14-6-4-8-16(20)10-14)21-18(23)12-25-19(24)15-7-5-9-17(11-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyXJVBYYGFDYHLIT-CYBMUJFWSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8529565
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749846
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 18099442
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 8532517) is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate is C[C@@H](NC(=O)COC(=O)c1cccc(N(C)C)c1)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is XJVBYYGFDYHLIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-13(14-6-4-8-16(20)10-14)21-18(23)12-25-19(24)15-7-5-9-17(11-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 360.84 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 8532517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).