tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate

C22H27ClN2O2 — CID 10110730

IUPACtert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClN2O2/c1-22(2,3)27-21(26)25-15-13-24(14-16-25)20(17-7-5-4-6-8-17)18-9-11-19(23)12-10-18/h4-12,20H,13-16H2,1-3H3
InChIKeyXNJDDVBSZKSLQT-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (PubChem CID 10110730) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
PubChem CID10110730
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClN2O2/c1-22(2,3)27-21(26)25-15-13-24(14-16-25)20(17-7-5-4-6-8-17)18-9-11-19(23)12-10-18/h4-12,20H,13-16H2,1-3H3
InChIKeyXNJDDVBSZKSLQT-UHFFFAOYSA-N
XLogP4.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (CID 10110730) is tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The InChIKey is XNJDDVBSZKSLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-22(2,3)27-21(26)25-15-13-24(14-16-25)20(17-7-5-4-6-8-17)18-9-11-19(23)12-10-18/h4-12,20H,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate has a molecular weight of 386.92 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 10110730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).