1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine

C24H34N2O3 — CID 171305634

IUPAC1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1cc(OC)c(OC)cc1OCc1ccccc1)N1CCNCC1
InChIInChI=1S/C24H34N2O3/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/t18?,24-/m0/s1
InChIKeyILUDHMGQMRJZOW-LUTIACGYSA-N
MW398.55 g/mol
LogP4.28
Rot. Bonds9

About 1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine

1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine (PubChem CID 171305634) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine
PubChem CID171305634
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1cc(OC)c(OC)cc1OCc1ccccc1)N1CCNCC1
InChIInChI=1S/C24H34N2O3/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/t18?,24-/m0/s1
InChIKeyILUDHMGQMRJZOW-LUTIACGYSA-N
XLogP4.28
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304869
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-[(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-[(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)-4,4,4-trifluorobutyl]piperazine
CID 171172753
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)pent-4-enyl]piperazine
CID 171295610
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171295691
(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-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine (CID 171305634) is 1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine is CCC(C)[C@@H](c1cc(OC)c(OC)cc1OCc1ccccc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine?
The InChIKey is ILUDHMGQMRJZOW-LUTIACGYSA-N. The full InChI is InChI=1S/C24H34N2O3/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/t18?,24-/m0/s1.
What are the key properties of 1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine?
1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine has a molecular weight of 398.55 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine is sourced from PubChem (CID 171305634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).