(1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol

C18H22ClN3O — CID 92764459

IUPAC(1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
SMILESO[C@H](CN1CCN(Cc2ccncc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O/c19-17-3-1-2-16(12-17)18(23)14-22-10-8-21(9-11-22)13-15-4-6-20-7-5-15/h1-7,12,18,23H,8-11,13-14H2/t18-/m1/s1
InChIKeyGEVIDZQHZRAJMH-GOSISDBHSA-N
MW331.85 g/mol
LogP2.59
Rot. Bonds5

About (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol

(1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol (PubChem CID 92764459) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
PubChem CID92764459
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name(1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
SMILESO[C@H](CN1CCN(Cc2ccncc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O/c19-17-3-1-2-16(12-17)18(23)14-22-10-8-21(9-11-22)13-15-4-6-20-7-5-15/h1-7,12,18,23H,8-11,13-14H2/t18-/m1/s1
InChIKeyGEVIDZQHZRAJMH-GOSISDBHSA-N
XLogP2.59
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
CID 111462476
1-(3-chlorophenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanol
CID 5183030
1-(3-chlorophenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanol
CID 3809523
1-(3-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 3668416
(1S)-2-(4-benzylpiperazin-1-yl)-1-phenylethanol;dihydrochloride
CID 69054522
1-(3-chlorophenyl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 111476797
(1R)-1-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 39389983
1-(3-chlorophenyl)-2-(5-pyridin-4-ylpyrazol-1-yl)ethanol
CID 75389470
1-(3-chlorophenyl)-2-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]ethanol
CID 110019592
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
CID 75441823
1-[1-(3-chlorophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 11443154

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol?
The IUPAC name of (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol (CID 92764459) is (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol is O[C@H](CN1CCN(Cc2ccncc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol?
The InChIKey is GEVIDZQHZRAJMH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22ClN3O/c19-17-3-1-2-16(12-17)18(23)14-22-10-8-21(9-11-22)13-15-4-6-20-7-5-15/h1-7,12,18,23H,8-11,13-14H2/t18-/m1/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol?
(1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol has a molecular weight of 331.85 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 92764459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).