1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine

C21H27ClN2 — CID 118119346

IUPAC1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine
SMILESCCCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN2/c1-2-3-13-23-14-16-24(17-15-23)21(18-7-5-4-6-8-18)19-9-11-20(22)12-10-19/h4-12,21H,2-3,13-17H2,1H3/t21-/m0/s1
InChIKeyBSWDFNCVXNVPFQ-NRFANRHFSA-N
MW342.91 g/mol
LogP4.85
Rot. Bonds6

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

1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine (PubChem CID 118119346) has the molecular formula C21H27ClN2 and a molecular weight of 342.91 g/mol. Its IUPAC name is 1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine
PubChem CID118119346
Molecular FormulaC21H27ClN2
Molecular Weight342.91 g/mol
Exact Mass342.19
IUPAC Name1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine
SMILESCCCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN2/c1-2-3-13-23-14-16-24(17-15-23)21(18-7-5-4-6-8-18)19-9-11-20(22)12-10-19/h4-12,21H,2-3,13-17H2,1H3/t21-/m0/s1
InChIKeyBSWDFNCVXNVPFQ-NRFANRHFSA-N
XLogP4.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine?
The IUPAC name of 1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine (CID 118119346) is 1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine.
What is the SMILES notation for 1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine?
The canonical SMILES for 1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine is CCCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine?
The InChIKey is BSWDFNCVXNVPFQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27ClN2/c1-2-3-13-23-14-16-24(17-15-23)21(18-7-5-4-6-8-18)19-9-11-20(22)12-10-19/h4-12,21H,2-3,13-17H2,1H3/t21-/m0/s1.
What are the key properties of 1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine?
1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine has a molecular weight of 342.91 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine is sourced from PubChem (CID 118119346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).