1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine

C20H33N3O2 — CID 112540179

IUPAC1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine
SMILESCCOc1ccc(C(CN2CCCC2)N2CCNCC2)cc1OCC
InChIInChI=1S/C20H33N3O2/c1-3-24-19-8-7-17(15-20(19)25-4-2)18(16-22-11-5-6-12-22)23-13-9-21-10-14-23/h7-8,15,18,21H,3-6,9-14,16H2,1-2H3
InChIKeyCRTVGLJZMGFFFT-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.53
Rot. Bonds8

About 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine

1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine (PubChem CID 112540179) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine
PubChem CID112540179
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine
SMILESCCOc1ccc(C(CN2CCCC2)N2CCNCC2)cc1OCC
InChIInChI=1S/C20H33N3O2/c1-3-24-19-8-7-17(15-20(19)25-4-2)18(16-22-11-5-6-12-22)23-13-9-21-10-14-23/h7-8,15,18,21H,3-6,9-14,16H2,1-2H3
InChIKeyCRTVGLJZMGFFFT-UHFFFAOYSA-N
XLogP2.53
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]piperazine
CID 83978283
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
1-[2-(3,4-dimethoxyphenyl)-2-piperazin-1-ylethyl]-4-methylpiperazine
CID 112539500
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171172220
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
CID 3285664
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
2-ethoxy-4-(2-hydroxy-1-piperazin-1-ylethyl)phenol
CID 61054508
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171280922

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine (CID 112540179) is 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine is CCOc1ccc(C(CN2CCCC2)N2CCNCC2)cc1OCC.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine?
The InChIKey is CRTVGLJZMGFFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-3-24-19-8-7-17(15-20(19)25-4-2)18(16-22-11-5-6-12-22)23-13-9-21-10-14-23/h7-8,15,18,21H,3-6,9-14,16H2,1-2H3.
What are the key properties of 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine?
1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine has a molecular weight of 347.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine is sourced from PubChem (CID 112540179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).