[2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate

C19H21NO3 — CID 4802847

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1C
InChIInChI=1S/C19H21NO3/c1-13-9-10-17(11-14(13)2)19(22)23-12-18(21)20-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,21)
InChIKeyBKHGRJJMLFTCQM-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.34
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate (PubChem CID 4802847) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate
PubChem CID4802847
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1C
InChIInChI=1S/C19H21NO3/c1-13-9-10-17(11-14(13)2)19(22)23-12-18(21)20-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,21)
InChIKeyBKHGRJJMLFTCQM-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2318
2-benzamidoethyl Benzoate
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[2-(N-methylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
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[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2336315
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
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[2-(Cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2431635
[2-(Cyclopentylamino)-2-oxoethyl] 4-ethylbenzoate
CID 2433158
[(2-Phenylethyl)carbamoyl]methyl 3,4-dimethylbenzoate
CID 2715809
(2-Oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 3315955
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate (CID 4802847) is [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1C.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate?
The InChIKey is BKHGRJJMLFTCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-9-10-17(11-14(13)2)19(22)23-12-18(21)20-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,21).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 4802847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).