1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride

C18H32Cl2N2O3 — CID 171273581

IUPAC1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
SMILESCOc1cc(OC)c([C@@H](N2CCNCC2)C(C)(C)C)cc1OC.Cl.Cl
InChIInChI=1S/C18H30N2O3.2ClH/c1-18(2,3)17(20-9-7-19-8-10-20)13-11-15(22-5)16(23-6)12-14(13)21-4;;/h11-12,17,19H,7-10H2,1-6H3;2*1H/t17-;;/m1../s1
InChIKeyIQRPPPFFUTYYAN-ZEECNFPPSA-N
MW395.37 g/mol
LogP3.55
Rot. Bonds5

About 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride

1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride (PubChem CID 171273581) has the molecular formula C18H32Cl2N2O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
PubChem CID171273581
Molecular FormulaC18H32Cl2N2O3
Molecular Weight395.37 g/mol
Exact Mass394.18
IUPAC Name1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
SMILESCOc1cc(OC)c([C@@H](N2CCNCC2)C(C)(C)C)cc1OC.Cl.Cl
InChIInChI=1S/C18H30N2O3.2ClH/c1-18(2,3)17(20-9-7-19-8-10-20)13-11-15(22-5)16(23-6)12-14(13)21-4;;/h11-12,17,19H,7-10H2,1-6H3;2*1H/t17-;;/m1../s1
InChIKeyIQRPPPFFUTYYAN-ZEECNFPPSA-N
XLogP3.55
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295389
1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171285692
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
1-[(1R)-2-fluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171273557
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171225
1-[(1S)-2,2-dimethyl-1-(3,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273651
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275614
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine
CID 171168030
1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286184
1-[(1S)-1-(2,6-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274848
1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
CID 171163041
3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride
CID 171299109

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride (CID 171273581) is 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride is COc1cc(OC)c([C@@H](N2CCNCC2)C(C)(C)C)cc1OC.Cl.Cl.
What is the InChIKey of 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride?
The InChIKey is IQRPPPFFUTYYAN-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H30N2O3.2ClH/c1-18(2,3)17(20-9-7-19-8-10-20)13-11-15(22-5)16(23-6)12-14(13)21-4;;/h11-12,17,19H,7-10H2,1-6H3;2*1H/t17-;;/m1../s1.
What are the key properties of 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride?
1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride has a molecular weight of 395.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171273581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).