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

C22H28ClN3O2 — CID 56679215

IUPACtert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)26-13-10-19(11-14-26)25-20(17-5-4-12-24-15-17)16-6-8-18(23)9-7-16/h4-9,12,15,19-20,25H,10-11,13-14H2,1-3H3
InChIKeyPIHLHOPIOHCKCK-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.81
Rot. Bonds4

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

tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate (PubChem CID 56679215) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate
PubChem CID56679215
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Nametert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)26-13-10-19(11-14-26)25-20(17-5-4-12-24-15-17)16-6-8-18(23)9-7-16/h4-9,12,15,19-20,25H,10-11,13-14H2,1-3H3
InChIKeyPIHLHOPIOHCKCK-UHFFFAOYSA-N
XLogP4.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate (CID 56679215) is tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate?
The InChIKey is PIHLHOPIOHCKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)26-13-10-19(11-14-26)25-20(17-5-4-12-24-15-17)16-6-8-18(23)9-7-16/h4-9,12,15,19-20,25H,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate has a molecular weight of 401.94 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 56679215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).