[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate

C15H21NO3 — CID 2563396

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCC(C)C)cc1C
InChIInChI=1S/C15H21NO3/c1-10(2)8-16-14(17)9-19-15(18)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3,(H,16,17)
InChIKeyJYCWRCHEVOJYCN-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 2563396) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID2563396
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCC(C)C)cc1C
InChIInChI=1S/C15H21NO3/c1-10(2)8-16-14(17)9-19-15(18)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3,(H,16,17)
InChIKeyJYCWRCHEVOJYCN-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2371049
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 2626936
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563668
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201287
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290680
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290698

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate (CID 2563396) is [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NCC(C)C)cc1C.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is JYCWRCHEVOJYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)8-16-14(17)9-19-15(18)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3,(H,16,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 263.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 2563396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).