[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate

C19H21ClN2O3 — CID 7864373

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1C
InChIInChI=1S/C19H21ClN2O3/c1-11-4-5-14(8-12(11)2)13(3)22-18(23)10-25-19(24)16-7-6-15(20)9-17(16)21/h4-9,13H,10,21H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyYJQKAEIHNNLHBK-ZDUSSCGKSA-N
MW360.84 g/mol
LogP3.57
Rot. Bonds5

About [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7864373) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7864373
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1C
InChIInChI=1S/C19H21ClN2O3/c1-11-4-5-14(8-12(11)2)13(3)22-18(23)10-25-19(24)16-7-6-15(20)9-17(16)21/h4-9,13H,10,21H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyYJQKAEIHNNLHBK-ZDUSSCGKSA-N
XLogP3.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 18192212
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747579
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 95796841
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 31649470
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750488
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414531

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7864373) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate is Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1C.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is YJQKAEIHNNLHBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-11-4-5-14(8-12(11)2)13(3)22-18(23)10-25-19(24)16-7-6-15(20)9-17(16)21/h4-9,13H,10,21H2,1-3H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 360.84 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7864373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).