1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine

C17H28N2O2 — CID 95493723

IUPAC1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
SMILESCOc1ccc([C@H](CC(C)C)N2CCNCC2)c(OC)c1
InChIInChI=1S/C17H28N2O2/c1-13(2)11-16(19-9-7-18-8-10-19)15-6-5-14(20-3)12-17(15)21-4/h5-6,12-13,16,18H,7-11H2,1-4H3/t16-/m0/s1
InChIKeyHRDPQDGXSPUBOL-INIZCTEOSA-N
MW292.42 g/mol
LogP2.70
Rot. Bonds6

About 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine

1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine (PubChem CID 95493723) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
PubChem CID95493723
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
SMILESCOc1ccc([C@H](CC(C)C)N2CCNCC2)c(OC)c1
InChIInChI=1S/C17H28N2O2/c1-13(2)11-16(19-9-7-18-8-10-19)15-6-5-14(20-3)12-17(15)21-4/h5-6,12-13,16,18H,7-11H2,1-4H3/t16-/m0/s1
InChIKeyHRDPQDGXSPUBOL-INIZCTEOSA-N
XLogP2.70
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(2,5-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171274130
1-[(1R)-1-(2,4-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274756
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286637
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171297006
1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
CID 171273831
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
1-[(1S)-1-(2,4-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308814
1-[1-(2,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)ethyl]piperazine
CID 112539822
1-[(1S)-1-(2,5-dimethoxyphenyl)-4-methylpentyl]piperazine
CID 171309939
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine (CID 95493723) is 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine is COc1ccc([C@H](CC(C)C)N2CCNCC2)c(OC)c1.
What is the InChIKey of 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine?
The InChIKey is HRDPQDGXSPUBOL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-13(2)11-16(19-9-7-18-8-10-19)15-6-5-14(20-3)12-17(15)21-4/h5-6,12-13,16,18H,7-11H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine?
1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine has a molecular weight of 292.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine is sourced from PubChem (CID 95493723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).