ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate

C25H32N2O5 — CID 56550662

IUPACethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)N2CCCC2c2cc(OC)ccc2OC)c1
InChIInChI=1S/C25H32N2O5/c1-5-26(19-10-7-9-18(15-19)25(29)32-6-2)17-24(28)27-14-8-11-22(27)21-16-20(30-3)12-13-23(21)31-4/h7,9-10,12-13,15-16,22H,5-6,8,11,14,17H2,1-4H3
InChIKeyWJSMOKFHXOMMFT-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.07
Rot. Bonds9

About ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate

ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate (PubChem CID 56550662) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate
PubChem CID56550662
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nameethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)N2CCCC2c2cc(OC)ccc2OC)c1
InChIInChI=1S/C25H32N2O5/c1-5-26(19-10-7-9-18(15-19)25(29)32-6-2)17-24(28)27-14-8-11-22(27)21-16-20(30-3)12-13-23(21)31-4/h7,9-10,12-13,15-16,22H,5-6,8,11,14,17H2,1-4H3
InChIKeyWJSMOKFHXOMMFT-UHFFFAOYSA-N
XLogP4.07
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8792260
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
CID 60505327
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201296
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide
CID 43016179
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46969857
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
CID 78822271
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8840927

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate?
The IUPAC name of ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate (CID 56550662) is ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate is CCOC(=O)c1cccc(N(CC)CC(=O)N2CCCC2c2cc(OC)ccc2OC)c1.
What is the InChIKey of ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate?
The InChIKey is WJSMOKFHXOMMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-5-26(19-10-7-9-18(15-19)25(29)32-6-2)17-24(28)27-14-8-11-22(27)21-16-20(30-3)12-13-23(21)31-4/h7,9-10,12-13,15-16,22H,5-6,8,11,14,17H2,1-4H3.
What are the key properties of ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate?
ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate has a molecular weight of 440.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate is sourced from PubChem (CID 56550662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).