1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride

C22H32Cl2N2O — CID 171282997

IUPAC1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1cc(C)c(OCc2ccccc2)c(C)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C22H30N2O.2ClH/c1-4-21(24-12-10-23-11-13-24)20-14-17(2)22(18(3)15-20)25-16-19-8-6-5-7-9-19;;/h5-9,14-15,21,23H,4,10-13,16H2,1-3H3;2*1H/t21-;;/m0../s1
InChIKeyUVYCJUDITRZXOV-FGJQBABTSA-N
MW411.42 g/mol
LogP5.08
Rot. Bonds6

About 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride

1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride (PubChem CID 171282997) has the molecular formula C22H32Cl2N2O and a molecular weight of 411.42 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
PubChem CID171282997
Molecular FormulaC22H32Cl2N2O
Molecular Weight411.42 g/mol
Exact Mass410.19
IUPAC Name1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1cc(C)c(OCc2ccccc2)c(C)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C22H30N2O.2ClH/c1-4-21(24-12-10-23-11-13-24)20-14-17(2)22(18(3)15-20)25-16-19-8-6-5-7-9-19;;/h5-9,14-15,21,23H,4,10-13,16H2,1-3H3;2*1H/t21-;;/m0../s1
InChIKeyUVYCJUDITRZXOV-FGJQBABTSA-N
XLogP5.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)butyl]piperazine
CID 171283020
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171295622
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105
1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine
CID 171283012
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)pentyl]piperazine
CID 5150431
1-[(1R)-1-phenylpropyl]piperazine;dihydrochloride
CID 171295514
1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171283016
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171295579
1-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
CID 171282575
(2R)-2-(3-methoxy-4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183658
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
1-[(1R)-1-(2-phenylmethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171295565

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride (CID 171282997) is 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride is CC[C@@H](c1cc(C)c(OCc2ccccc2)c(C)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride?
The InChIKey is UVYCJUDITRZXOV-FGJQBABTSA-N. The full InChI is InChI=1S/C22H30N2O.2ClH/c1-4-21(24-12-10-23-11-13-24)20-14-17(2)22(18(3)15-20)25-16-19-8-6-5-7-9-19;;/h5-9,14-15,21,23H,4,10-13,16H2,1-3H3;2*1H/t21-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride has a molecular weight of 411.42 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).