1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine

C22H33ClN6O — CID 649905

IUPAC1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(C(CC(C)C)c2nnnn2CC2CCCO2)CC1
InChIInChI=1S/C22H33ClN6O/c1-16(2)13-21(22-24-25-26-29(22)15-19-5-4-12-30-19)28-10-8-27(9-11-28)20-14-18(23)7-6-17(20)3/h6-7,14,16,19,21H,4-5,8-13,15H2,1-3H3
InChIKeyHFDGPYOTOPHQJX-UHFFFAOYSA-N
MW433.00 g/mol
LogP3.72
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (PubChem CID 649905) has the molecular formula C22H33ClN6O and a molecular weight of 433.00 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
PubChem CID649905
Molecular FormulaC22H33ClN6O
Molecular Weight433.00 g/mol
Exact Mass432.24
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(C(CC(C)C)c2nnnn2CC2CCCO2)CC1
InChIInChI=1S/C22H33ClN6O/c1-16(2)13-21(22-24-25-26-29(22)15-19-5-4-12-30-19)28-10-8-27(9-11-28)20-14-18(23)7-6-17(20)3/h6-7,14,16,19,21H,4-5,8-13,15H2,1-3H3
InChIKeyHFDGPYOTOPHQJX-UHFFFAOYSA-N
XLogP3.72
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (CID 649905) is 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is Cc1ccc(Cl)cc1N1CCN(C(CC(C)C)c2nnnn2CC2CCCO2)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The InChIKey is HFDGPYOTOPHQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN6O/c1-16(2)13-21(22-24-25-26-29(22)15-19-5-4-12-30-19)28-10-8-27(9-11-28)20-14-18(23)7-6-17(20)3/h6-7,14,16,19,21H,4-5,8-13,15H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine has a molecular weight of 433.00 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is sourced from PubChem (CID 649905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).