phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate

C24H24ClN3O2 — CID 56682752

IUPACphenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C24H24ClN3O2/c25-20-10-8-18(9-11-20)23(19-5-4-14-26-17-19)27-21-12-15-28(16-13-21)24(29)30-22-6-2-1-3-7-22/h1-11,14,17,21,23,27H,12-13,15-16H2
InChIKeyZNJPHSGUPUIDCS-UHFFFAOYSA-N
MW421.93 g/mol
LogP5.08
Rot. Bonds5

About phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate

phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate (PubChem CID 56682752) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate
PubChem CID56682752
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Namephenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C24H24ClN3O2/c25-20-10-8-18(9-11-20)23(19-5-4-14-26-17-19)27-21-12-15-28(16-13-21)24(29)30-22-6-2-1-3-7-22/h1-11,14,17,21,23,27H,12-13,15-16H2
InChIKeyZNJPHSGUPUIDCS-UHFFFAOYSA-N
XLogP5.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate?
The IUPAC name of phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate (CID 56682752) is phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate is O=C(Oc1ccccc1)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate?
The InChIKey is ZNJPHSGUPUIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-20-10-8-18(9-11-20)23(19-5-4-14-26-17-19)27-21-12-15-28(16-13-21)24(29)30-22-6-2-1-3-7-22/h1-11,14,17,21,23,27H,12-13,15-16H2.
What are the key properties of phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate?
phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 56682752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).