[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate

C19H20ClNO3 — CID 7747579

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO3/c1-12-4-5-13(2)17(10-12)19(23)24-11-18(22)21-14(3)15-6-8-16(20)9-7-15/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyRVBMVIHNARRTRD-AWEZNQCLSA-N
MW345.83 g/mol
LogP3.99
Rot. Bonds5

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 7747579) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID7747579
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO3/c1-12-4-5-13(2)17(10-12)19(23)24-11-18(22)21-14(3)15-6-8-16(20)9-7-15/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyRVBMVIHNARRTRD-AWEZNQCLSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7772041
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7772045
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 95796841
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878593
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 31649470
2-O-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506418
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664310

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate (CID 7747579) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is RVBMVIHNARRTRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-12-4-5-13(2)17(10-12)19(23)24-11-18(22)21-14(3)15-6-8-16(20)9-7-15/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 345.83 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 7747579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).