1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol

C16H26ClN3O2 — CID 111422245

IUPAC1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C16H26ClN3O2/c1-13(2)22-12-15(21)11-20-7-5-19(6-8-20)10-14-3-4-16(17)18-9-14/h3-4,9,13,15,21H,5-8,10-12H2,1-2H3
InChIKeySXQWTWXCYUCBQI-UHFFFAOYSA-N
MW327.86 g/mol
LogP1.64
Rot. Bonds7

About 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol

1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 111422245) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
PubChem CID111422245
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC Name1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C16H26ClN3O2/c1-13(2)22-12-15(21)11-20-7-5-19(6-8-20)10-14-3-4-16(17)18-9-14/h3-4,9,13,15,21H,5-8,10-12H2,1-2H3
InChIKeySXQWTWXCYUCBQI-UHFFFAOYSA-N
XLogP1.64
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine
CID 59382116
2-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 111421571
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 3701376
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63102065
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635306
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78827755
1-propan-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3863720
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (CID 111422245) is 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CN1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The InChIKey is SXQWTWXCYUCBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2/c1-13(2)22-12-15(21)11-20-7-5-19(6-8-20)10-14-3-4-16(17)18-9-14/h3-4,9,13,15,21H,5-8,10-12H2,1-2H3.
What are the key properties of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 327.86 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 111422245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).