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

C21H28ClN3O — CID 56658936

IUPAC1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C21H28ClN3O/c1-21(2,26)15-25-12-9-19(10-13-25)24-20(17-4-3-11-23-14-17)16-5-7-18(22)8-6-16/h3-8,11,14,19-20,24,26H,9-10,12-13,15H2,1-2H3
InChIKeyRSYGKAMHIYBXIS-UHFFFAOYSA-N
MW373.93 g/mol
LogP3.65
Rot. Bonds6

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

1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol (PubChem CID 56658936) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol
PubChem CID56658936
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C21H28ClN3O/c1-21(2,26)15-25-12-9-19(10-13-25)24-20(17-4-3-11-23-14-17)16-5-7-18(22)8-6-16/h3-8,11,14,19-20,24,26H,9-10,12-13,15H2,1-2H3
InChIKeyRSYGKAMHIYBXIS-UHFFFAOYSA-N
XLogP3.65
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol (CID 56658936) is 1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is RSYGKAMHIYBXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O/c1-21(2,26)15-25-12-9-19(10-13-25)24-20(17-4-3-11-23-14-17)16-5-7-18(22)8-6-16/h3-8,11,14,19-20,24,26H,9-10,12-13,15H2,1-2H3.
What are the key properties of 1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol?
1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 373.93 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 56658936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).