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

C21H26ClN3O2 — CID 56675994

IUPACtert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)19(17-5-4-10-23-15-17)16-6-8-18(22)9-7-16/h4-10,15,19H,11-14H2,1-3H3
InChIKeyMWZHLEVUUNIRMX-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.38
Rot. Bonds3

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

tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (PubChem CID 56675994) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
PubChem CID56675994
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Nametert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)19(17-5-4-10-23-15-17)16-6-8-18(22)9-7-16/h4-10,15,19H,11-14H2,1-3H3
InChIKeyMWZHLEVUUNIRMX-UHFFFAOYSA-N
XLogP4.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.38
H-Bond Donors ≤ 50
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]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (CID 56675994) is tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The InChIKey is MWZHLEVUUNIRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)19(17-5-4-10-23-15-17)16-6-8-18(22)9-7-16/h4-10,15,19H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 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]piperazine-1-carboxylate is sourced from PubChem (CID 56675994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).