(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

C17H29ClN2O3 — CID 171190444

IUPAC(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc([C@@H](N2CCNCC2)C(C)(C)CO)cc1OC.Cl
InChIInChI=1S/C17H28N2O3.ClH/c1-17(2,12-20)16(19-9-7-18-8-10-19)13-5-6-14(21-3)15(11-13)22-4;/h5-6,11,16,18,20H,7-10,12H2,1-4H3;1H/t16-;/m1./s1
InChIKeyWRLQRLBPGNMOKS-PKLMIRHRSA-N
MW344.88 g/mol
LogP2.09
Rot. Bonds6

About (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171190444) has the molecular formula C17H29ClN2O3 and a molecular weight of 344.88 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171190444
Molecular FormulaC17H29ClN2O3
Molecular Weight344.88 g/mol
Exact Mass344.19
IUPAC Name(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc([C@@H](N2CCNCC2)C(C)(C)CO)cc1OC.Cl
InChIInChI=1S/C17H28N2O3.ClH/c1-17(2,12-20)16(19-9-7-18-8-10-19)13-5-6-14(21-3)15(11-13)22-4;/h5-6,11,16,18,20H,7-10,12H2,1-4H3;1H/t16-;/m1./s1
InChIKeyWRLQRLBPGNMOKS-PKLMIRHRSA-N
XLogP2.09
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166
(3R)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178840
(3R)-3-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190736
(3S)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175450
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970
(3R)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190541
(3R)-3-(4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190504
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632
(2R)-2-(3,4-dimethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183326
(2S)-2-(3,4-dimethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182890

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171190444) is (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is COc1ccc([C@@H](N2CCNCC2)C(C)(C)CO)cc1OC.Cl.
What is the InChIKey of (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is WRLQRLBPGNMOKS-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H28N2O3.ClH/c1-17(2,12-20)16(19-9-7-18-8-10-19)13-5-6-14(21-3)15(11-13)22-4;/h5-6,11,16,18,20H,7-10,12H2,1-4H3;1H/t16-;/m1./s1.
What are the key properties of (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 344.88 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171190444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).