2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate

C15H21NO4 — CID 86937874

IUPAC2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate
SMILESCCOC(=O)N(C)CCOC(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H21NO4/c1-5-19-15(18)16(4)8-9-20-14(17)13-10-11(2)6-7-12(13)3/h6-7,10H,5,8-9H2,1-4H3
InChIKeyZCLCOJCJUAQHKU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.55
Rot. Bonds5

About 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate

2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate (PubChem CID 86937874) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate.

Molecular Properties

Compound Name2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate
PubChem CID86937874
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate
SMILESCCOC(=O)N(C)CCOC(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H21NO4/c1-5-19-15(18)16(4)8-9-20-14(17)13-10-11(2)6-7-12(13)3/h6-7,10H,5,8-9H2,1-4H3
InChIKeyZCLCOJCJUAQHKU-UHFFFAOYSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 17422299
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
iodomethyl 2,5-dimethylbenzoate
CID 23448965
2-[ethoxycarbonyl(methyl)amino]ethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86937869
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55372467
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55315017
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
[2-(carbamoylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519687
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314984
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate?
The IUPAC name of 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate (CID 86937874) is 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate.
What is the SMILES notation for 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate?
The canonical SMILES for 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate is CCOC(=O)N(C)CCOC(=O)c1cc(C)ccc1C.
What is the InChIKey of 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate?
The InChIKey is ZCLCOJCJUAQHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-19-15(18)16(4)8-9-20-14(17)13-10-11(2)6-7-12(13)3/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate?
2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate has a molecular weight of 279.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate is sourced from PubChem (CID 86937874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).