(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol

C26H31ClN2O2+2 — CID 2214288

IUPAC(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
SMILESO[C@H](COc1ccccc1Cl)C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29ClN2O2/c27-24-13-7-8-14-25(24)31-20-23(30)19-28-15-17-29(18-16-28)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23,26,30H,15-20H2/p+2/t23-/m0/s1
InChIKeyAQSFPWZOGDCWLN-QHCPKHFHSA-P
MW439.00 g/mol
LogP1.65
Rot. Bonds8

About (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol

(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol (PubChem CID 2214288) has the molecular formula C26H31ClN2O2+2 and a molecular weight of 439.00 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
PubChem CID2214288
Molecular FormulaC26H31ClN2O2+2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC Name(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
SMILESO[C@H](COc1ccccc1Cl)C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29ClN2O2/c27-24-13-7-8-14-25(24)31-20-23(30)19-28-15-17-29(18-16-28)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23,26,30H,15-20H2/p+2/t23-/m0/s1
InChIKeyAQSFPWZOGDCWLN-QHCPKHFHSA-P
XLogP1.65
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214290
(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7036635
1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride
CID 110177295
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
(2R)-1-(2-bromophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7371555
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 6945098
1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 4743647
2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol
CID 145050902
(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2124096
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
(2S)-1-naphthalen-1-yloxy-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7385672

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol (CID 2214288) is (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol is O[C@H](COc1ccccc1Cl)C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol?
The InChIKey is AQSFPWZOGDCWLN-QHCPKHFHSA-P. The full InChI is InChI=1S/C26H29ClN2O2/c27-24-13-7-8-14-25(24)31-20-23(30)19-28-15-17-29(18-16-28)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23,26,30H,15-20H2/p+2/t23-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol has a molecular weight of 439.00 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 2214288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).