1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine

C22H34N6O2 — CID 1448734

IUPAC1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@H](c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1
InChIInChI=1S/C22H34N6O2/c1-6-11-26-13-15-27(16-14-26)20(18-8-7-9-19(29-4)21(18)30-5)22-23-24-25-28(22)12-10-17(2)3/h6-9,17,20H,1,10-16H2,2-5H3/t20-/m1/s1
InChIKeyFIUMSJMULYEKPT-HXUWFJFHSA-N
MW414.55 g/mol
LogP2.63
Rot. Bonds10

About 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine

1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine (PubChem CID 1448734) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
PubChem CID1448734
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@H](c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1
InChIInChI=1S/C22H34N6O2/c1-6-11-26-13-15-27(16-14-26)20(18-8-7-9-19(29-4)21(18)30-5)22-23-24-25-28(22)12-10-17(2)3/h6-9,17,20H,1,10-16H2,2-5H3/t20-/m1/s1
InChIKeyFIUMSJMULYEKPT-HXUWFJFHSA-N
XLogP2.63
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.63
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-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
CID 1448652
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1446311
1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668540
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406
1-[(1S)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 857676
1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668407
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
1-ethyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7391642
1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 3209880
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 23969575
1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448937
1-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 7391596

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine (CID 1448734) is 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine is C=CCN1CCN([C@H](c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1.
What is the InChIKey of 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The InChIKey is FIUMSJMULYEKPT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-6-11-26-13-15-27(16-14-26)20(18-8-7-9-19(29-4)21(18)30-5)22-23-24-25-28(22)12-10-17(2)3/h6-9,17,20H,1,10-16H2,2-5H3/t20-/m1/s1.
What are the key properties of 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine has a molecular weight of 414.55 g/mol, XLogP of 2.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 1448734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).