1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride

C24H36Cl2N2O2 — CID 171305499

IUPAC1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCOc1cc([C@H](C(C)CC)N2CCNCC2)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C24H34N2O2.2ClH/c1-4-19(3)24(26-15-13-25-14-16-26)21-11-12-22(23(17-21)27-5-2)28-18-20-9-7-6-8-10-20;;/h6-12,17,19,24-25H,4-5,13-16,18H2,1-3H3;2*1H/t19?,24-;;/m0../s1
InChIKeyYSQLSVNSLFNVBD-XCCUCOFDSA-N
MW455.47 g/mol
LogP5.50
Rot. Bonds9

About 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305499) has the molecular formula C24H36Cl2N2O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305499
Molecular FormulaC24H36Cl2N2O2
Molecular Weight455.47 g/mol
Exact Mass454.22
IUPAC Name1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCOc1cc([C@H](C(C)CC)N2CCNCC2)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C24H34N2O2.2ClH/c1-4-19(3)24(26-15-13-25-14-16-26)21-11-12-22(23(17-21)27-5-2)28-18-20-9-7-6-8-10-20;;/h6-12,17,19,24-25H,4-5,13-16,18H2,1-3H3;2*1H/t19?,24-;;/m0../s1
InChIKeyYSQLSVNSLFNVBD-XCCUCOFDSA-N
XLogP5.50
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171280600
1-[(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylbutyl]piperazine
CID 171304822
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304751
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280598
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4-methylpentyl]piperazine
CID 171311115
1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280609
(3R)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189208
(3S)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189657
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304869
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172152
1-[(3-chlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3580291
1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3938650

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171305499) is 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride is CCOc1cc([C@H](C(C)CC)N2CCNCC2)ccc1OCc1ccccc1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is YSQLSVNSLFNVBD-XCCUCOFDSA-N. The full InChI is InChI=1S/C24H34N2O2.2ClH/c1-4-19(3)24(26-15-13-25-14-16-26)21-11-12-22(23(17-21)27-5-2)28-18-20-9-7-6-8-10-20;;/h6-12,17,19,24-25H,4-5,13-16,18H2,1-3H3;2*1H/t19?,24-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 455.47 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).