1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride

C35H39ClN2O3 — CID 56647655

IUPAC1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H38N2O3.ClH/c38-31(27-40-34-19-11-10-18-32(34)33(39)21-20-28-12-4-1-5-13-28)26-36-22-24-37(25-23-36)35(29-14-6-2-7-15-29)30-16-8-3-9-17-30;/h1-19,31,35,38H,20-27H2;1H
InChIKeyLAYQXKRXRHNEMR-UHFFFAOYSA-N
MW571.16 g/mol
LogP6.07
Rot. Bonds12

About 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride

1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 56647655) has the molecular formula C35H39ClN2O3 and a molecular weight of 571.16 g/mol. Its IUPAC name is 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
PubChem CID56647655
Molecular FormulaC35H39ClN2O3
Molecular Weight571.16 g/mol
Exact Mass570.26
IUPAC Name1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H38N2O3.ClH/c38-31(27-40-34-19-11-10-18-32(34)33(39)21-20-28-12-4-1-5-13-28)26-36-22-24-37(25-23-36)35(29-14-6-2-7-15-29)30-16-8-3-9-17-30;/h1-19,31,35,38H,20-27H2;1H
InChIKeyLAYQXKRXRHNEMR-UHFFFAOYSA-N
XLogP6.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.16
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride 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

1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57391044
1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 73351214
1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 57400740
3-(4-fluorophenyl)-1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]propan-1-one;hydrochloride
CID 57400744
1-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 73355762
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide
CID 72705144
1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride
CID 57402542
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57393814
1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
CID 2966841
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-phenylmethoxyphenyl]-3-phenylpropan-1-one
CID 10005083
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57393815

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride (CID 56647655) is 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride is Cl.O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is LAYQXKRXRHNEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O3.ClH/c38-31(27-40-34-19-11-10-18-32(34)33(39)21-20-28-12-4-1-5-13-28)26-36-22-24-37(25-23-36)35(29-14-6-2-7-15-29)30-16-8-3-9-17-30;/h1-19,31,35,38H,20-27H2;1H.
What are the key properties of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride?
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 571.16 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 56647655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).