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

C23H36N6O — CID 650056

IUPAC1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine
SMILESCCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H36N6O/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
InChIKeyLDBGXYYYHGCKLH-UHFFFAOYSA-N
MW412.58 g/mol
LogP3.52
Rot. Bonds8

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

1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine (PubChem CID 650056) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine
PubChem CID650056
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine
SMILESCCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H36N6O/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
InChIKeyLDBGXYYYHGCKLH-UHFFFAOYSA-N
XLogP3.52
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.52
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?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine (CID 650056) is 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine is CCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine?
The InChIKey is LDBGXYYYHGCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O/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.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine?
1-(2,3-dimethylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine has a molecular weight of 412.58 g/mol, XLogP of 3.52, 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 is sourced from PubChem (CID 650056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).