[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate

C20H23NO3 — CID 7472867

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H23NO3/c1-13-5-7-17(8-6-13)11-21-18(22)12-24-20(23)19-15(3)9-14(2)10-16(19)4/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKeyGRXSVOLHSNJBKE-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.39
Rot. Bonds5

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate (PubChem CID 7472867) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
PubChem CID7472867
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H23NO3/c1-13-5-7-17(8-6-13)11-21-18(22)12-24-20(23)19-15(3)9-14(2)10-16(19)4/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKeyGRXSVOLHSNJBKE-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 55471213
[2-(benzylamino)-2-oxoethyl] 2,6-dimethylbenzoate
CID 171350713
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796124
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229662
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519187
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485103
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535459
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521886

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate (CID 7472867) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate is Cc1ccc(CNC(=O)COC(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The InChIKey is GRXSVOLHSNJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13-5-7-17(8-6-13)11-21-18(22)12-24-20(23)19-15(3)9-14(2)10-16(19)4/h5-10H,11-12H2,1-4H3,(H,21,22).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 7472867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).