1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine

C22H27ClN6O — CID 3209311

IUPAC1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27ClN6O/c1-30-16-15-29-22(24-25-26-29)21(19-7-9-20(23)10-8-19)28-13-11-27(12-14-28)17-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3
InChIKeyXQRZJXSPBRZVBM-UHFFFAOYSA-N
MW426.95 g/mol
LogP2.88
Rot. Bonds8

About 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine

1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 3209311) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
PubChem CID3209311
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27ClN6O/c1-30-16-15-29-22(24-25-26-29)21(19-7-9-20(23)10-8-19)28-13-11-27(12-14-28)17-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3
InChIKeyXQRZJXSPBRZVBM-UHFFFAOYSA-N
XLogP2.88
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine (CID 3209311) is 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine is COCCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is XQRZJXSPBRZVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-30-16-15-29-22(24-25-26-29)21(19-7-9-20(23)10-8-19)28-13-11-27(12-14-28)17-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3.
What are the key properties of 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 426.95 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 3209311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).