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

C22H30ClN3O — CID 56672505

IUPAC2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol
SMILESCC(C)C(CO)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H30ClN3O/c1-16(2)21(15-27)26-12-9-20(10-13-26)25-22(18-4-3-11-24-14-18)17-5-7-19(23)8-6-17/h3-8,11,14,16,20-22,25,27H,9-10,12-13,15H2,1-2H3
InChIKeyPQCPJVRAIZRTDD-UHFFFAOYSA-N
MW387.96 g/mol
LogP3.90
Rot. Bonds7

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

2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol (PubChem CID 56672505) has the molecular formula C22H30ClN3O and a molecular weight of 387.96 g/mol. Its IUPAC name is 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol
PubChem CID56672505
Molecular FormulaC22H30ClN3O
Molecular Weight387.96 g/mol
Exact Mass387.21
IUPAC Name2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol
SMILESCC(C)C(CO)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H30ClN3O/c1-16(2)21(15-27)26-12-9-20(10-13-26)25-22(18-4-3-11-24-14-18)17-5-7-19(23)8-6-17/h3-8,11,14,16,20-22,25,27H,9-10,12-13,15H2,1-2H3
InChIKeyPQCPJVRAIZRTDD-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol?
The IUPAC name of 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol (CID 56672505) is 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol?
The canonical SMILES for 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol is CC(C)C(CO)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol?
The InChIKey is PQCPJVRAIZRTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O/c1-16(2)21(15-27)26-12-9-20(10-13-26)25-22(18-4-3-11-24-14-18)17-5-7-19(23)8-6-17/h3-8,11,14,16,20-22,25,27H,9-10,12-13,15H2,1-2H3.
What are the key properties of 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol?
2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol has a molecular weight of 387.96 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 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 56672505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).