2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride

C23H33ClN2O2 — CID 110184690

IUPAC2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride
SMILESCOc1ccc(CCC[NH+]2CCN(C(C)C(O)c3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C23H32N2O2.ClH/c1-19(23(26)21-8-4-3-5-9-21)25-17-15-24(16-18-25)14-6-7-20-10-12-22(27-2)13-11-20;/h3-5,8-13,19,23,26H,6-7,14-18H2,1-2H3;1H
InChIKeyDEMRGXNQGSRCEI-UHFFFAOYSA-N
MW404.98 g/mol
LogP-1.05
Rot. Bonds8

About 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride

2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride (PubChem CID 110184690) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride.

Molecular Properties

Compound Name2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride
PubChem CID110184690
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride
SMILESCOc1ccc(CCC[NH+]2CCN(C(C)C(O)c3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C23H32N2O2.ClH/c1-19(23(26)21-8-4-3-5-9-21)25-17-15-24(16-18-25)14-6-7-20-10-12-22(27-2)13-11-20;/h3-5,8-13,19,23,26H,6-7,14-18H2,1-2H3;1H
InChIKeyDEMRGXNQGSRCEI-UHFFFAOYSA-N
XLogP-1.05
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.98
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S)-2-[(4-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 10912623
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
(1S,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 46832946
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
1-phenyl-2-piperazin-1-ylpropan-1-ol
CID 82264476
5-(4-methoxyphenyl)-2-phenylpentanoic acid
CID 81008725
2-amino-N-[3-(4-methoxyphenyl)propyl]-2-phenylacetamide
CID 119299639
(1R)-2-(4-methoxyanilino)-1-phenylpropan-1-ol
CID 102174473
(1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
CID 12505375
1-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-(2-phenylethyl)piperidin-4-ol
CID 54296941
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110950188
N-benzhydryl-4-(4-methoxyphenyl)butan-2-amine
CID 2846404

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride?
The IUPAC name of 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride (CID 110184690) is 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride.
What is the SMILES notation for 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride?
The canonical SMILES for 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride is COc1ccc(CCC[NH+]2CCN(C(C)C(O)c3ccccc3)CC2)cc1.[Cl-].
What is the InChIKey of 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride?
The InChIKey is DEMRGXNQGSRCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.ClH/c1-19(23(26)21-8-4-3-5-9-21)25-17-15-24(16-18-25)14-6-7-20-10-12-22(27-2)13-11-20;/h3-5,8-13,19,23,26H,6-7,14-18H2,1-2H3;1H.
What are the key properties of 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride?
2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride has a molecular weight of 404.98 g/mol, XLogP of -1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride is sourced from PubChem (CID 110184690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).