[2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate

C18H19NO3 — CID 46860409

IUPAC[2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1cccc(CNC(=O)COC(=O)c2ccccc2C)c1
InChIInChI=1S/C18H19NO3/c1-13-6-5-8-15(10-13)11-19-17(20)12-22-18(21)16-9-4-3-7-14(16)2/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyGPNLUBRQXKPAJE-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.78
Rot. Bonds5

About [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate

[2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate (PubChem CID 46860409) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
PubChem CID46860409
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name[2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1cccc(CNC(=O)COC(=O)c2ccccc2C)c1
InChIInChI=1S/C18H19NO3/c1-13-6-5-8-15(10-13)11-19-17(20)12-22-18(21)16-9-4-3-7-14(16)2/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyGPNLUBRQXKPAJE-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
CID 46860424
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
2-(2,6-dimethylphenoxy)-N-[(3-methylphenyl)methyl]acetamide
CID 38294910
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 35794790
2-methyl-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 112992155
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399136
[2-(benzylamino)-2-oxoethyl] 2,6-dimethylbenzoate
CID 171350713
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 26919223
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796124

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate?
The IUPAC name of [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate (CID 46860409) is [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate.
What is the SMILES notation for [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate?
The canonical SMILES for [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate is Cc1cccc(CNC(=O)COC(=O)c2ccccc2C)c1.
What is the InChIKey of [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate?
The InChIKey is GPNLUBRQXKPAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-6-5-8-15(10-13)11-19-17(20)12-22-18(21)16-9-4-3-7-14(16)2/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate?
[2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate has a molecular weight of 297.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate is sourced from PubChem (CID 46860409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).