1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride

C24H31ClN6O2 — CID 171668407

IUPAC1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2cc(OC)ccc2OC)c2nnnn2Cc2ccccc2)CC1.Cl
InChIInChI=1S/C24H30N6O2.ClH/c1-4-12-28-13-15-29(16-14-28)23(21-17-20(31-2)10-11-22(21)32-3)24-25-26-27-30(24)18-19-8-6-5-7-9-19;/h4-11,17,23H,1,12-16,18H2,2-3H3;1H
InChIKeyJOUAFARCSBATMW-UHFFFAOYSA-N
MW471.01 g/mol
LogP3.05
Rot. Bonds9

About 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride

1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride (PubChem CID 171668407) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
PubChem CID171668407
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2cc(OC)ccc2OC)c2nnnn2Cc2ccccc2)CC1.Cl
InChIInChI=1S/C24H30N6O2.ClH/c1-4-12-28-13-15-29(16-14-28)23(21-17-20(31-2)10-11-22(21)32-3)24-25-26-27-30(24)18-19-8-6-5-7-9-19;/h4-11,17,23H,1,12-16,18H2,2-3H3;1H
InChIKeyJOUAFARCSBATMW-UHFFFAOYSA-N
XLogP3.05
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1446311
1-[(R)-(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1446396
1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 3209880
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3209737
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730
1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7383122
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625819
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446292
1-[(R)-(2,5-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 28673564
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride (CID 171668407) is 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The canonical SMILES for 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride is C=CCN1CCN(C(c2cc(OC)ccc2OC)c2nnnn2Cc2ccccc2)CC1.Cl.
What is the InChIKey of 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The InChIKey is JOUAFARCSBATMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.ClH/c1-4-12-28-13-15-29(16-14-28)23(21-17-20(31-2)10-11-22(21)32-3)24-25-26-27-30(24)18-19-8-6-5-7-9-19;/h4-11,17,23H,1,12-16,18H2,2-3H3;1H.
What are the key properties of 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride has a molecular weight of 471.01 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride is sourced from PubChem (CID 171668407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).