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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Related Compounds

1-(3-Chloro-phenyl)-4-{3-methyl-1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 644852
1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 646624
1-(2,3-Dimethyl-phenyl)-4-{phenyl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazine
CID 647989
4-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-pyrrolidin-1-yl-phenyl)-methyl]-morpholine
CID 648818
1-(5-Chloro-2-methyl-phenyl)-4-{3-methyl-1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 649905
1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-2H-quinoline
CID 651993
3-{[{1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-propyl}-(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 3199955
1-(2,3-Dimethyl-phenyl)-4-{[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazine
CID 6603075
1-(5-Chloro-2-methyl-phenyl)-4-{1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 6603099
1-[(1-Butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine
CID 53300956
1-Methyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
CID 16192885
Piperazine, 1-phenyl-4-[1-[1-[(tetrahydro-2-furanyl)methyl]-1H-tetrazol-5-yl]pentyl]-, hydrochloride (1:1)
CID 16192973

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).