[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C19H21NO4 — CID 46810880

IUPAC[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C19H21NO4/c1-14(16-6-4-3-5-7-16)20(2)18(22)13-24-19(23)17-10-8-15(12-21)9-11-17/h3-11,14,21H,12-13H2,1-2H3
InChIKeyXAADQJWHZRLXQD-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.56
Rot. Bonds6

About [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 46810880) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID46810880
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C19H21NO4/c1-14(16-6-4-3-5-7-16)20(2)18(22)13-24-19(23)17-10-8-15(12-21)9-11-17/h3-11,14,21H,12-13H2,1-2H3
InChIKeyXAADQJWHZRLXQD-UHFFFAOYSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate with MolForge

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Related Compounds

[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 9457782
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate
CID 55570576
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9457015
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385966
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46811420
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 55365016
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 9457812
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845273
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702185

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 46810880) is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is CC(c1ccccc1)N(C)C(=O)COC(=O)c1ccc(CO)cc1.
What is the InChIKey of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is XAADQJWHZRLXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-14(16-6-4-3-5-7-16)20(2)18(22)13-24-19(23)17-10-8-15(12-21)9-11-17/h3-11,14,21H,12-13H2,1-2H3.
What are the key properties of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 46810880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).