1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride

C23H37ClN6O — CID 6603050

IUPAC1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride
SMILESCCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(C)c2C)CC1.Cl
InChIInChI=1S/C23H36N6O.ClH/c1-4-5-10-22(23-24-25-26-29(23)17-20-9-7-16-30-20)28-14-12-27(13-15-28)21-11-6-8-18(2)19(21)3;/h6,8,11,20,22H,4-5,7,9-10,12-17H2,1-3H3;1H
InChIKeyREEQSZABADKFBF-UHFFFAOYSA-N
MW449.04 g/mol
LogP3.94
Rot. Bonds8

About 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride

1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride (PubChem CID 6603050) has the molecular formula C23H37ClN6O and a molecular weight of 449.04 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride
PubChem CID6603050
Molecular FormulaC23H37ClN6O
Molecular Weight449.04 g/mol
Exact Mass448.27
IUPAC Name1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride
SMILESCCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(C)c2C)CC1.Cl
InChIInChI=1S/C23H36N6O.ClH/c1-4-5-10-22(23-24-25-26-29(23)17-20-9-7-16-30-20)28-14-12-27(13-15-28)21-11-6-8-18(2)19(21)3;/h6,8,11,20,22H,4-5,7,9-10,12-17H2,1-3H3;1H
InChIKeyREEQSZABADKFBF-UHFFFAOYSA-N
XLogP3.94
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride (CID 6603050) is 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride is CCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(C)c2C)CC1.Cl.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride?
The InChIKey is REEQSZABADKFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.ClH/c1-4-5-10-22(23-24-25-26-29(23)17-20-9-7-16-30-20)28-14-12-27(13-15-28)21-11-6-8-18(2)19(21)3;/h6,8,11,20,22H,4-5,7,9-10,12-17H2,1-3H3;1H.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride?
1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride has a molecular weight of 449.04 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride is sourced from PubChem (CID 6603050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).