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

C24H24ClN3O2 — CID 56669063

IUPACbenzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C24H24ClN3O2/c25-22-10-8-20(9-11-22)23(21-7-4-12-26-17-21)27-13-15-28(16-14-27)24(29)30-18-19-5-2-1-3-6-19/h1-12,17,23H,13-16,18H2
InChIKeyDWDSVHHGSJXVPY-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.78
Rot. Bonds5

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

benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (PubChem CID 56669063) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
PubChem CID56669063
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Namebenzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C24H24ClN3O2/c25-22-10-8-20(9-11-22)23(21-7-4-12-26-17-21)27-13-15-28(16-14-27)24(29)30-18-19-5-2-1-3-6-19/h1-12,17,23H,13-16,18H2
InChIKeyDWDSVHHGSJXVPY-UHFFFAOYSA-N
XLogP4.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (CID 56669063) is benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The InChIKey is DWDSVHHGSJXVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-22-10-8-20(9-11-22)23(21-7-4-12-26-17-21)27-13-15-28(16-14-27)24(29)30-18-19-5-2-1-3-6-19/h1-12,17,23H,13-16,18H2.
What are the key properties of benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56669063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).