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

C22H34Cl2N6O — CID 6603033

IUPAC1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride
SMILESCCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIInChI=1S/C22H33ClN6O.ClH/c1-3-4-7-20(22-24-25-26-29(22)16-19-6-5-14-30-19)27-10-12-28(13-11-27)21-15-18(23)9-8-17(21)2;/h8-9,15,19-20H,3-7,10-14,16H2,1-2H3;1H
InChIKeySSGBYNCBVORKKB-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.29
Rot. Bonds8

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

1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride (PubChem CID 6603033) has the molecular formula C22H34Cl2N6O and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride
PubChem CID6603033
Molecular FormulaC22H34Cl2N6O
Molecular Weight469.46 g/mol
Exact Mass468.22
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride
SMILESCCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIInChI=1S/C22H33ClN6O.ClH/c1-3-4-7-20(22-24-25-26-29(22)16-19-6-5-14-30-19)27-10-12-28(13-11-27)21-15-18(23)9-8-17(21)2;/h8-9,15,19-20H,3-7,10-14,16H2,1-2H3;1H
InChIKeySSGBYNCBVORKKB-UHFFFAOYSA-N
XLogP4.29
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.29
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-(2,3-Dimethyl-phenyl)-4-{phenyl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazine
CID 647989
1-(5-Chloro-2-methyl-phenyl)-4-(1-cyclohexyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649196
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
1-[1-(1-tert-Butyl-1H-tetrazol-5-yl)-propyl]-4-(5-chloro-2-methyl-phenyl)-piperazine
CID 655300
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
Piperazine, 1-phenyl-4-[1-[1-[(tetrahydro-2-furanyl)methyl]-1H-tetrazol-5-yl]pentyl]-, hydrochloride (1:1)
CID 16192973
{(4-Fluoro-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-methyl-phenyl-amine
CID 6602680
1-(2,3-Dimethyl-phenyl)-4-{1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-pentyl}-piperazine
CID 6603050
1-[1-[1-(Oxolan-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine;hydrochloride
CID 16192697

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride (CID 6603033) is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride is CCCCC(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]pentyl]piperazine;hydrochloride?
The InChIKey is SSGBYNCBVORKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN6O.ClH/c1-3-4-7-20(22-24-25-26-29(22)16-19-6-5-14-30-19)27-10-12-28(13-11-27)21-15-18(23)9-8-17(21)2;/h8-9,15,19-20H,3-7,10-14,16H2,1-2H3;1H.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride?
1-(5-chloro-2-methylphenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine;hydrochloride has a molecular weight of 469.46 g/mol, XLogP of 4.29, 8 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]pentyl]piperazine;hydrochloride is sourced from PubChem (CID 6603033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).