(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol

C16H26N2O4 — CID 171189008

IUPAC(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol
SMILESCOc1cc(OC)c([C@@H](CCO)N2CCNCC2)cc1OC
InChIInChI=1S/C16H26N2O4/c1-20-14-11-16(22-3)15(21-2)10-12(14)13(4-9-19)18-7-5-17-6-8-18/h10-11,13,17,19H,4-9H2,1-3H3/t13-/m1/s1
InChIKeyALCNVYAAHNEMND-CYBMUJFWSA-N
MW310.39 g/mol
LogP1.04
Rot. Bonds7

About (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol

(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol (PubChem CID 171189008) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol
PubChem CID171189008
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol
SMILESCOc1cc(OC)c([C@@H](CCO)N2CCNCC2)cc1OC
InChIInChI=1S/C16H26N2O4/c1-20-14-11-16(22-3)15(21-2)10-12(14)13(4-9-19)18-7-5-17-6-8-18/h10-11,13,17,19H,4-9H2,1-3H3/t13-/m1/s1
InChIKeyALCNVYAAHNEMND-CYBMUJFWSA-N
XLogP1.04
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189768
1-[(1R)-1-(2,4,5-trimethoxyphenyl)pentyl]piperazine
CID 171307378
(3S)-3-(5-chloro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95486981
1-[(1R)-2-fluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171273557
1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
CID 171163041
(3R)-3-(2,6-dimethoxy-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189343
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174639
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171189535
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189484
(2R)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-piperazin-1-ylethanol
CID 171174768
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
CID 171283172

Frequently Asked Questions

What is the IUPAC name of (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol?
The IUPAC name of (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol (CID 171189008) is (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol.
What is the SMILES notation for (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol?
The canonical SMILES for (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol is COc1cc(OC)c([C@@H](CCO)N2CCNCC2)cc1OC.
What is the InChIKey of (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol?
The InChIKey is ALCNVYAAHNEMND-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-20-14-11-16(22-3)15(21-2)10-12(14)13(4-9-19)18-7-5-17-6-8-18/h10-11,13,17,19H,4-9H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol?
(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol has a molecular weight of 310.39 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 171189008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).