tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate

C22H28ClN3O2 — CID 56658658

IUPACtert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)25-19-10-13-26(14-11-19)20(17-5-4-12-24-15-17)16-6-8-18(23)9-7-16/h4-9,12,15,19-20H,10-11,13-14H2,1-3H3,(H,25,27)
InChIKeyKTTZGPKODWVFKY-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate (PubChem CID 56658658) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate
PubChem CID56658658
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Nametert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)25-19-10-13-26(14-11-19)20(17-5-4-12-24-15-17)16-6-8-18(23)9-7-16/h4-9,12,15,19-20H,10-11,13-14H2,1-3H3,(H,25,27)
InChIKeyKTTZGPKODWVFKY-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 N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate (CID 56658658) is tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate?
The InChIKey is KTTZGPKODWVFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)25-19-10-13-26(14-11-19)20(17-5-4-12-24-15-17)16-6-8-18(23)9-7-16/h4-9,12,15,19-20H,10-11,13-14H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate 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 N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56658658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).