3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one

C21H26ClN3O — CID 56669046

IUPAC3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one
SMILESCC(=O)C(C)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C21H26ClN3O/c1-15(16(2)26)25-12-9-20(10-13-25)24-21(18-4-3-11-23-14-18)17-5-7-19(22)8-6-17/h3-8,11,14-15,20-21,24H,9-10,12-13H2,1-2H3
InChIKeyCKIZKPAUEJIIQZ-UHFFFAOYSA-N
MW371.91 g/mol
LogP3.86
Rot. Bonds6

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

3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one (PubChem CID 56669046) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one
PubChem CID56669046
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one
SMILESCC(=O)C(C)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C21H26ClN3O/c1-15(16(2)26)25-12-9-20(10-13-25)24-21(18-4-3-11-23-14-18)17-5-7-19(22)8-6-17/h3-8,11,14-15,20-21,24H,9-10,12-13H2,1-2H3
InChIKeyCKIZKPAUEJIIQZ-UHFFFAOYSA-N
XLogP3.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.86
H-Bond Donors ≤ 51
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]butan-2-one?
The IUPAC name of 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one (CID 56669046) is 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one?
The canonical SMILES for 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one is CC(=O)C(C)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one?
The InChIKey is CKIZKPAUEJIIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-15(16(2)26)25-12-9-20(10-13-25)24-21(18-4-3-11-23-14-18)17-5-7-19(22)8-6-17/h3-8,11,14-15,20-21,24H,9-10,12-13H2,1-2H3.
What are the key properties of 3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one?
3-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one has a molecular weight of 371.91 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 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]butan-2-one is sourced from PubChem (CID 56669046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).