[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate

C18H19ClN2O3 — CID 24531323

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate
SMILESCC(OC(=O)c1cccc(Cl)c1N)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-12(17(22)21-11-10-13-6-3-2-4-7-13)24-18(23)14-8-5-9-15(19)16(14)20/h2-9,12H,10-11,20H2,1H3,(H,21,22)
InChIKeyMQXJKVSBKQWMTR-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.83
Rot. Bonds6

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate (PubChem CID 24531323) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate
PubChem CID24531323
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate
SMILESCC(OC(=O)c1cccc(Cl)c1N)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-12(17(22)21-11-10-13-6-3-2-4-7-13)24-18(23)14-8-5-9-15(19)16(14)20/h2-9,12H,10-11,20H2,1H3,(H,21,22)
InChIKeyMQXJKVSBKQWMTR-UHFFFAOYSA-N
XLogP2.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.83
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-(2-amino-3-chlorobenzoyl)oxypropanoic acid
CID 115547818
[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 42915222
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
2-amino-3-chloro-N-(4-phenylbutan-2-yl)benzamide
CID 115540229
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 78915543
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
CID 46619711
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 60719924
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 24531329
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 18091987
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577872
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate
CID 46619032

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate (CID 24531323) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate is CC(OC(=O)c1cccc(Cl)c1N)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate?
The InChIKey is MQXJKVSBKQWMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(17(22)21-11-10-13-6-3-2-4-7-13)24-18(23)14-8-5-9-15(19)16(14)20/h2-9,12H,10-11,20H2,1H3,(H,21,22).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate has a molecular weight of 346.81 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate is sourced from PubChem (CID 24531323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).