3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol

C22H30ClN3O — CID 56672519

IUPAC3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol
SMILESCCC(C(C)O)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H30ClN3O/c1-3-21(16(2)27)26-13-10-20(11-14-26)25-22(18-5-4-12-24-15-18)17-6-8-19(23)9-7-17/h4-9,12,15-16,20-22,25,27H,3,10-11,13-14H2,1-2H3
InChIKeyPMNPDZIPKKSQML-UHFFFAOYSA-N
MW387.96 g/mol
LogP4.04
Rot. Bonds7

About 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol

3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol (PubChem CID 56672519) has the molecular formula C22H30ClN3O and a molecular weight of 387.96 g/mol. Its IUPAC name is 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol.

Molecular Properties

Compound Name3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol
PubChem CID56672519
Molecular FormulaC22H30ClN3O
Molecular Weight387.96 g/mol
Exact Mass387.21
IUPAC Name3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol
SMILESCCC(C(C)O)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H30ClN3O/c1-3-21(16(2)27)26-13-10-20(11-14-26)25-22(18-5-4-12-24-15-18)17-6-8-19(23)9-7-17/h4-9,12,15-16,20-22,25,27H,3,10-11,13-14H2,1-2H3
InChIKeyPMNPDZIPKKSQML-UHFFFAOYSA-N
XLogP4.04
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol?
The IUPAC name of 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol (CID 56672519) is 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol.
What is the SMILES notation for 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol?
The canonical SMILES for 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol is CCC(C(C)O)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol?
The InChIKey is PMNPDZIPKKSQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O/c1-3-21(16(2)27)26-13-10-20(11-14-26)25-22(18-5-4-12-24-15-18)17-6-8-19(23)9-7-17/h4-9,12,15-16,20-22,25,27H,3,10-11,13-14H2,1-2H3.
What are the key properties of 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol?
3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol has a molecular weight of 387.96 g/mol, XLogP of 4.04, 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)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol is sourced from PubChem (CID 56672519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).