1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride

C25H36Cl2N2O2 — CID 171280609

IUPAC1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
SMILESCCOc1cc([C@H](C2CCCC2)N2CCNCC2)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C25H34N2O2.2ClH/c1-2-28-24-18-22(12-13-23(24)29-19-20-8-4-3-5-9-20)25(21-10-6-7-11-21)27-16-14-26-15-17-27;;/h3-5,8-9,12-13,18,21,25-26H,2,6-7,10-11,14-17,19H2,1H3;2*1H/t25-;;/m0../s1
InChIKeyYRCAWVCBKAQFTB-WLOLSGMKSA-N
MW467.48 g/mol
LogP5.64
Rot. Bonds8

About 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride

1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride (PubChem CID 171280609) has the molecular formula C25H36Cl2N2O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
PubChem CID171280609
Molecular FormulaC25H36Cl2N2O2
Molecular Weight467.48 g/mol
Exact Mass466.22
IUPAC Name1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
SMILESCCOc1cc([C@H](C2CCCC2)N2CCNCC2)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C25H34N2O2.2ClH/c1-2-28-24-18-22(12-13-23(24)29-19-20-8-4-3-5-9-20)25(21-10-6-7-11-21)27-16-14-26-15-17-27;;/h3-5,8-9,12-13,18,21,25-26H,2,6-7,10-11,14-17,19H2,1H3;2*1H/t25-;;/m0../s1
InChIKeyYRCAWVCBKAQFTB-WLOLSGMKSA-N
XLogP5.64
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280900
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171280600
1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171294768
1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305499
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]-2-ethoxyphenol
CID 171274564
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280598
(R)-(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314543
(3R)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189208
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4-methylpentyl]piperazine
CID 171311115
(3S)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189657
1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine
CID 171283012
1-[(R)-cyclopentyl-(2-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171288190

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride (CID 171280609) is 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride is CCOc1cc([C@H](C2CCCC2)N2CCNCC2)ccc1OCc1ccccc1.Cl.Cl.
What is the InChIKey of 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride?
The InChIKey is YRCAWVCBKAQFTB-WLOLSGMKSA-N. The full InChI is InChI=1S/C25H34N2O2.2ClH/c1-2-28-24-18-22(12-13-23(24)29-19-20-8-4-3-5-9-20)25(21-10-6-7-11-21)27-16-14-26-15-17-27;;/h3-5,8-9,12-13,18,21,25-26H,2,6-7,10-11,14-17,19H2,1H3;2*1H/t25-;;/m0../s1.
What are the key properties of 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride?
1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride has a molecular weight of 467.48 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).