3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol

C25H28ClN2O+ — CID 56927865

IUPAC3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
SMILESOC(C[NH+]1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2/p+1
InChIKeyQJHCTHPYUOXOGM-UHFFFAOYSA-O
MW407.97 g/mol
LogP3.24
Rot. Bonds6

About 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol

3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol (PubChem CID 56927865) has the molecular formula C25H28ClN2O+ and a molecular weight of 407.97 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
PubChem CID56927865
Molecular FormulaC25H28ClN2O+
Molecular Weight407.97 g/mol
Exact Mass407.19
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
SMILESOC(C[NH+]1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2/p+1
InChIKeyQJHCTHPYUOXOGM-UHFFFAOYSA-O
XLogP3.24
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 6986712
(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986660
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8529954
1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium
CID 6938406
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylethanamine
CID 9161222
3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
CID 3480047

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol (CID 56927865) is 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol is OC(C[NH+]1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol?
The InChIKey is QJHCTHPYUOXOGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2/p+1.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol?
3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol has a molecular weight of 407.97 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol is sourced from PubChem (CID 56927865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).