1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride

C18H28Cl2N6 — CID 6602649

IUPAC1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
SMILESCCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl
InChIInChI=1S/C18H27ClN6.ClH/c1-5-18(2,3)25-17(20-21-22-25)16(14-6-8-15(19)9-7-14)24-12-10-23(4)11-13-24;/h6-9,16H,5,10-13H2,1-4H3;1H
InChIKeyWPNJHUIGRGWBSB-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.23
Rot. Bonds5

About 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride

1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride (PubChem CID 6602649) has the molecular formula C18H28Cl2N6 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
PubChem CID6602649
Molecular FormulaC18H28Cl2N6
Molecular Weight399.37 g/mol
Exact Mass398.18
IUPAC Name1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
SMILESCCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl
InChIInChI=1S/C18H27ClN6.ClH/c1-5-18(2,3)25-17(20-21-22-25)16(14-6-8-15(19)9-7-14)24-12-10-23(4)11-13-24;/h6-9,16H,5,10-13H2,1-4H3;1H
InChIKeyWPNJHUIGRGWBSB-UHFFFAOYSA-N
XLogP3.23
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Benzhydryl-4-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 3209083
1-((1-benzyl-1H-tetrazol-5-yl)(3-chlorophenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 49865348
1-((1-benzyl-1H-tetrazol-5-yl)(2-chlorophenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 49865395
1-((1-benzyl-1H-tetrazol-5-yl)(4-chlorophenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 49865488
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 650233
1-[1-(1-tert-Butyl-1H-tetrazol-5-yl)-propyl]-4-(5-chloro-2-methyl-phenyl)-piperazine
CID 655300
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-cyclopentyl-piperazine
CID 656049
1-Benzhydryl-4-(1-tert-butyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 1443785
5-(4-Chlorophenyl)-1-propyl-1H-1,2,3,4-tetrazole
CID 1490127
Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-ethyl-amine
CID 3193417
Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-(4-chloro-phenyl)-methyl]-ethyl-amine
CID 3193421
1-{(4-Chloro-phenyl)-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-methyl}-4-(4-fluoro-phenyl)-1,2,3,6-tetrahydro-pyridine
CID 3193475

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride (CID 6602649) is 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride is CCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl.
What is the InChIKey of 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The InChIKey is WPNJHUIGRGWBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6.ClH/c1-5-18(2,3)25-17(20-21-22-25)16(14-6-8-15(19)9-7-14)24-12-10-23(4)11-13-24;/h6-9,16H,5,10-13H2,1-4H3;1H.
What are the key properties of 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride has a molecular weight of 399.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 6602649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).