[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate

C23H20ClNO3 — CID 7749846

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H20ClNO3/c1-16(20-8-5-9-21(24)14-20)25-22(26)15-28-23(27)19-12-10-18(11-13-19)17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeySSNMIUOARGJURM-INIZCTEOSA-N
MW393.87 g/mol
LogP5.04
Rot. Bonds6

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate (PubChem CID 7749846) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
PubChem CID7749846
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H20ClNO3/c1-16(20-8-5-9-21(24)14-20)25-22(26)15-28-23(27)19-12-10-18(11-13-19)17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeySSNMIUOARGJURM-INIZCTEOSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[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-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 40942069
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
ethyl 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7471705
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 18099442
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate (CID 7749846) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate is C[C@H](NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is SSNMIUOARGJURM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-16(20-8-5-9-21(24)14-20)25-22(26)15-28-23(27)19-12-10-18(11-13-19)17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 393.87 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate is sourced from PubChem (CID 7749846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).