3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol

C25H33ClN2O2 — CID 11604367

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol
SMILESOC(CN1CCN(Cc2ccc(Cl)cc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H33ClN2O2/c26-23-12-10-20(11-13-23)18-27-14-16-28(17-15-27)19-24(29)25(30,22-8-4-5-9-22)21-6-2-1-3-7-21/h1-3,6-7,10-13,22,24,29-30H,4-5,8-9,14-19H2
InChIKeyVGJUOVOMXQMIIB-UHFFFAOYSA-N
MW429.00 g/mol
LogP3.90
Rot. Bonds7

About 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol (PubChem CID 11604367) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol
PubChem CID11604367
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol
SMILESOC(CN1CCN(Cc2ccc(Cl)cc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H33ClN2O2/c26-23-12-10-20(11-13-23)18-27-14-16-28(17-15-27)19-24(29)25(30,22-8-4-5-9-22)21-6-2-1-3-7-21/h1-3,6-7,10-13,22,24,29-30H,4-5,8-9,14-19H2
InChIKeyVGJUOVOMXQMIIB-UHFFFAOYSA-N
XLogP3.90
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol
CID 23441029
1-cyclohexyl-3-morpholin-4-yl-1,2-diphenylpropan-1-ol
CID 23604846
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 66549168
(2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 34886857
(2S)-1-(4-chlorophenoxy)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 53464119
1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid
CID 17366730
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685
(2S)-1-(2-bromophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 34207169
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
1-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838
3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid
CID 14097038

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol (CID 11604367) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol is OC(CN1CCN(Cc2ccc(Cl)cc2)CC1)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol?
The InChIKey is VGJUOVOMXQMIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c26-23-12-10-20(11-13-23)18-27-14-16-28(17-15-27)19-24(29)25(30,22-8-4-5-9-22)21-6-2-1-3-7-21/h1-3,6-7,10-13,22,24,29-30H,4-5,8-9,14-19H2.
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol has a molecular weight of 429.00 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol is sourced from PubChem (CID 11604367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).