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

C21H32Cl2N6O — CID 6603099

IUPAC1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride
SMILESCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIInChI=1S/C21H31ClN6O.ClH/c1-3-5-19(21-23-24-25-28(21)15-18-6-4-13-29-18)26-9-11-27(12-10-26)20-14-17(22)8-7-16(20)2;/h7-8,14,18-19H,3-6,9-13,15H2,1-2H3;1H
InChIKeyKVMLWPAFEHLPIR-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.90
Rot. Bonds7

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

1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride (PubChem CID 6603099) has the molecular formula C21H32Cl2N6O and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride
PubChem CID6603099
Molecular FormulaC21H32Cl2N6O
Molecular Weight455.43 g/mol
Exact Mass454.20
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride
SMILESCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIInChI=1S/C21H31ClN6O.ClH/c1-3-5-19(21-23-24-25-28(21)15-18-6-4-13-29-18)26-9-11-27(12-10-26)20-14-17(22)8-7-16(20)2;/h7-8,14,18-19H,3-6,9-13,15H2,1-2H3;1H
InChIKeyKVMLWPAFEHLPIR-UHFFFAOYSA-N
XLogP3.90
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.90
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-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride (CID 6603099) is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride is CCCC(c1nnnn1CC1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
The InChIKey is KVMLWPAFEHLPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O.ClH/c1-3-5-19(21-23-24-25-28(21)15-18-6-4-13-29-18)26-9-11-27(12-10-26)20-14-17(22)8-7-16(20)2;/h7-8,14,18-19H,3-6,9-13,15H2,1-2H3;1H.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride has a molecular weight of 455.43 g/mol, XLogP of 3.90, 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-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride is sourced from PubChem (CID 6603099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).