1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride

C21H33ClN6 — CID 171668540

IUPAC1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2ccc(C)cc2)c2nnnn2CCC(C)C)CC1.Cl
InChIInChI=1S/C21H32N6.ClH/c1-5-11-25-13-15-26(16-14-25)20(19-8-6-18(4)7-9-19)21-22-23-24-27(21)12-10-17(2)3;/h5-9,17,20H,1,10-16H2,2-4H3;1H
InChIKeyKJZJOWLURJFROV-UHFFFAOYSA-N
MW404.99 g/mol
LogP3.34
Rot. Bonds8

About 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride

1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride (PubChem CID 171668540) has the molecular formula C21H33ClN6 and a molecular weight of 404.99 g/mol. Its IUPAC name is 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
PubChem CID171668540
Molecular FormulaC21H33ClN6
Molecular Weight404.99 g/mol
Exact Mass404.25
IUPAC Name1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2ccc(C)cc2)c2nnnn2CCC(C)C)CC1.Cl
InChIInChI=1S/C21H32N6.ClH/c1-5-11-25-13-15-26(16-14-25)20(19-8-6-18(4)7-9-19)21-22-23-24-27(21)12-10-17(2)3;/h5-9,17,20H,1,10-16H2,2-4H3;1H
InChIKeyKJZJOWLURJFROV-UHFFFAOYSA-N
XLogP3.34
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
CID 1448652
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine
CID 23857868
1-[(1S)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 857676
1-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 7391596
1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1448734
1-[(S)-(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448690
1-[(R)-(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448688
1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 1448880
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668116
1-[(R)-(4-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1447239
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 7391526

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The IUPAC name of 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride (CID 171668540) is 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride.
What is the SMILES notation for 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The canonical SMILES for 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride is C=CCN1CCN(C(c2ccc(C)cc2)c2nnnn2CCC(C)C)CC1.Cl.
What is the InChIKey of 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The InChIKey is KJZJOWLURJFROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6.ClH/c1-5-11-25-13-15-26(16-14-25)20(19-8-6-18(4)7-9-19)21-22-23-24-27(21)12-10-17(2)3;/h5-9,17,20H,1,10-16H2,2-4H3;1H.
What are the key properties of 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride has a molecular weight of 404.99 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride is sourced from PubChem (CID 171668540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).