1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride

C24H36Cl2N2O3 — CID 171304869

IUPAC1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cc(OC)c(OC)cc1OCc1ccccc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H34N2O3.2ClH/c1-5-18(2)24(26-13-11-25-12-14-26)20-15-22(27-3)23(28-4)16-21(20)29-17-19-9-7-6-8-10-19;;/h6-10,15-16,18,24-25H,5,11-14,17H2,1-4H3;2*1H/t18?,24-;;/m1../s1
InChIKeyFIHCRQBYGLZBBW-UHACOVPXSA-N
MW471.47 g/mol
LogP5.12
Rot. Bonds9

About 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171304869) has the molecular formula C24H36Cl2N2O3 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171304869
Molecular FormulaC24H36Cl2N2O3
Molecular Weight471.47 g/mol
Exact Mass470.21
IUPAC Name1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cc(OC)c(OC)cc1OCc1ccccc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H34N2O3.2ClH/c1-5-18(2)24(26-13-11-25-12-14-26)20-15-22(27-3)23(28-4)16-21(20)29-17-19-9-7-6-8-10-19;;/h6-10,15-16,18,24-25H,5,11-14,17H2,1-4H3;2*1H/t18?,24-;;/m1../s1
InChIKeyFIHCRQBYGLZBBW-UHACOVPXSA-N
XLogP5.12
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine
CID 171305634
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171295579
1-[(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylbutyl]piperazine
CID 171304822
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171295603
1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305499
1-[(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282985
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-3-fluoropropyl]piperazine
CID 171172771
1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)prop-2-enyl]piperazine
CID 171282960
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171295691
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172753
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)pent-4-enyl]piperazine
CID 171295610
(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181184

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171304869) is 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@H](c1cc(OC)c(OC)cc1OCc1ccccc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is FIHCRQBYGLZBBW-UHACOVPXSA-N. The full InChI is InChI=1S/C24H34N2O3.2ClH/c1-5-18(2)24(26-13-11-25-12-14-26)20-15-22(27-3)23(28-4)16-21(20)29-17-19-9-7-6-8-10-19;;/h6-10,15-16,18,24-25H,5,11-14,17H2,1-4H3;2*1H/t18?,24-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 471.47 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).