[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate

C23H30N2O5 — CID 7667046

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)c2cccc(N(C)C)c2)cc1OCC
InChIInChI=1S/C23H30N2O5/c1-5-28-20-11-10-17(14-21(20)29-6-2)12-13-24-22(26)16-30-23(27)18-8-7-9-19(15-18)25(3)4/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,24,26)
InChIKeySMMHMSVMAAQRHY-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.07
Rot. Bonds11

About [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 7667046) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID7667046
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)c2cccc(N(C)C)c2)cc1OCC
InChIInChI=1S/C23H30N2O5/c1-5-28-20-11-10-17(14-21(20)29-6-2)12-13-24-22(26)16-30-23(27)18-8-7-9-19(15-18)25(3)4/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,24,26)
InChIKeySMMHMSVMAAQRHY-UHFFFAOYSA-N
XLogP3.07
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 7667046) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate is CCOc1ccc(CCNC(=O)COC(=O)c2cccc(N(C)C)c2)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is SMMHMSVMAAQRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-28-20-11-10-17(14-21(20)29-6-2)12-13-24-22(26)16-30-23(27)18-8-7-9-19(15-18)25(3)4/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,24,26).
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 414.50 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 7667046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).