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

C19H22ClN3O2 — CID 56658655

IUPACethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C19H22ClN3O2/c1-2-25-19(24)23-12-10-22(11-13-23)18(16-4-3-9-21-14-16)15-5-7-17(20)8-6-15/h3-9,14,18H,2,10-13H2,1H3
InChIKeyNMVAWIHZIHBCCU-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.60
Rot. Bonds4

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

ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (PubChem CID 56658655) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
PubChem CID56658655
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Nameethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C19H22ClN3O2/c1-2-25-19(24)23-12-10-22(11-13-23)18(16-4-3-9-21-14-16)15-5-7-17(20)8-6-15/h3-9,14,18H,2,10-13H2,1H3
InChIKeyNMVAWIHZIHBCCU-UHFFFAOYSA-N
XLogP3.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (CID 56658655) is ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The InChIKey is NMVAWIHZIHBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-2-25-19(24)23-12-10-22(11-13-23)18(16-4-3-9-21-14-16)15-5-7-17(20)8-6-15/h3-9,14,18H,2,10-13H2,1H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate has a molecular weight of 359.86 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56658655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).