1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine

C21H25ClN6 — CID 3201739

IUPAC1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C21H25ClN6/c1-26-13-15-27(16-14-26)20(18-7-9-19(22)10-8-18)21-23-24-25-28(21)12-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3
InChIKeyCAUZJECYGWOBLA-UHFFFAOYSA-N
MW396.93 g/mol
LogP2.91
Rot. Bonds6

About 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine

1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine (PubChem CID 3201739) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
PubChem CID3201739
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC Name1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C21H25ClN6/c1-26-13-15-27(16-14-26)20(18-7-9-19(22)10-8-18)21-23-24-25-28(21)12-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3
InChIKeyCAUZJECYGWOBLA-UHFFFAOYSA-N
XLogP2.91
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine (CID 3201739) is 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine is CN1CCN(C(c2ccc(Cl)cc2)c2nnnn2CCc2ccccc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The InChIKey is CAUZJECYGWOBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6/c1-26-13-15-27(16-14-26)20(18-7-9-19(22)10-8-18)21-23-24-25-28(21)12-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine has a molecular weight of 396.93 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 3201739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).