1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride

C26H37ClN6O2 — CID 171668241

IUPAC1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride
SMILESCCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C26H36N6O2.ClH/c1-6-26(2,3)32-25(27-28-29-32)24(21-12-13-22(33-4)23(18-21)34-5)31-16-14-30(15-17-31)19-20-10-8-7-9-11-20;/h7-13,18,24H,6,14-17,19H2,1-5H3;1H
InChIKeyICSOFNKOUJVTCT-UHFFFAOYSA-N
MW501.08 g/mol
LogP4.16
Rot. Bonds9

About 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride

1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride (PubChem CID 171668241) has the molecular formula C26H37ClN6O2 and a molecular weight of 501.08 g/mol. Its IUPAC name is 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride
PubChem CID171668241
Molecular FormulaC26H37ClN6O2
Molecular Weight501.08 g/mol
Exact Mass500.27
IUPAC Name1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride
SMILESCCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C26H36N6O2.ClH/c1-6-26(2,3)32-25(27-28-29-32)24(21-12-13-22(33-4)23(18-21)34-5)31-16-14-30(15-17-31)19-20-10-8-7-9-11-20;/h7-13,18,24H,6,14-17,19H2,1-5H3;1H
InChIKeyICSOFNKOUJVTCT-UHFFFAOYSA-N
XLogP4.16
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.08
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride with MolForge

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Related Compounds

1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 3208984
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-benzyl-4-[(R)-(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 51625627
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-ethyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 1444406
1-benzyl-4-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazine
CID 1444378
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1444099
6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline
CID 3193630
1-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 44753204
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
CID 171668399
1-benzyl-4-[1-(1-tert-butyltetrazol-5-yl)propyl]piperazine;hydrochloride
CID 171668184
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride (CID 171668241) is 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride is CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(Cc2ccccc2)CC1.Cl.
What is the InChIKey of 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The InChIKey is ICSOFNKOUJVTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2.ClH/c1-6-26(2,3)32-25(27-28-29-32)24(21-12-13-22(33-4)23(18-21)34-5)31-16-14-30(15-17-31)19-20-10-8-7-9-11-20;/h7-13,18,24H,6,14-17,19H2,1-5H3;1H.
What are the key properties of 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride has a molecular weight of 501.08 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 171668241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).