(4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate

C17H18ClN3O2 — CID 46880024

IUPAC(4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-14-4-6-16(7-5-14)23-17(22)21-11-9-20(10-12-21)13-15-3-1-2-8-19-15/h1-8H,9-13H2
InChIKeyGBPWFEROSKGANZ-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.05
Rot. Bonds3

About (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate

(4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 46880024) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
PubChem CID46880024
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-14-4-6-16(7-5-14)23-17(22)21-11-9-20(10-12-21)13-15-3-1-2-8-19-15/h1-8H,9-13H2
InChIKeyGBPWFEROSKGANZ-UHFFFAOYSA-N
XLogP3.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate (CID 46880024) is (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is GBPWFEROSKGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-14-4-6-16(7-5-14)23-17(22)21-11-9-20(10-12-21)13-15-3-1-2-8-19-15/h1-8H,9-13H2.
What are the key properties of (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
(4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 46880024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).