[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate

C19H18N2O3 — CID 18192150

IUPAC[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H18N2O3/c1-14(16-8-4-3-5-9-16)21(2)18(22)13-24-19(23)17-10-6-7-15(11-17)12-20/h3-11,14H,13H2,1-2H3
InChIKeyOJLOOZVYTMKJFG-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.93
Rot. Bonds5

About [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate (PubChem CID 18192150) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
PubChem CID18192150
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H18N2O3/c1-14(16-8-4-3-5-9-16)21(2)18(22)13-24-19(23)17-10-6-7-15(11-17)12-20/h3-11,14H,13H2,1-2H3
InChIKeyOJLOOZVYTMKJFG-UHFFFAOYSA-N
XLogP2.93
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 55365016
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385966
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
CID 18075660
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702185
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487236
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate
CID 55570576
[2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 18127905
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate (CID 18192150) is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate is CC(c1ccccc1)N(C)C(=O)COC(=O)c1cccc(C#N)c1.
What is the InChIKey of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is OJLOOZVYTMKJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14(16-8-4-3-5-9-16)21(2)18(22)13-24-19(23)17-10-6-7-15(11-17)12-20/h3-11,14H,13H2,1-2H3.
What are the key properties of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate?
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 322.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 18192150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).