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

C23H36N6O2 — CID 23969575

IUPAC1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C(CC(C)C)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C23H36N6O2/c1-6-10-27-12-14-28(15-13-27)20(16-18(2)3)23-24-25-26-29(23)11-9-19-7-8-21(30-4)22(17-19)31-5/h6-8,17-18,20H,1,9-16H2,2-5H3
InChIKeyXWVKOCPFBODSJH-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.82
Rot. Bonds11

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

1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine (PubChem CID 23969575) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
PubChem CID23969575
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C(CC(C)C)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C23H36N6O2/c1-6-10-27-12-14-28(15-13-27)20(16-18(2)3)23-24-25-26-29(23)11-9-19-7-8-21(30-4)22(17-19)31-5/h6-8,17-18,20H,1,9-16H2,2-5H3
InChIKeyXWVKOCPFBODSJH-UHFFFAOYSA-N
XLogP2.82
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.82
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-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210591
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 3210590
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 7391526
1-[(1S)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 857676
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 3210562
1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 98111409
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 43818141
1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 1448880
1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1448734
[(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium
CID 7242552
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1444099

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine (CID 23969575) is 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine is C=CCN1CCN(C(CC(C)C)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine?
The InChIKey is XWVKOCPFBODSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-6-10-27-12-14-28(15-13-27)20(16-18(2)3)23-24-25-26-29(23)11-9-19-7-8-21(30-4)22(17-19)31-5/h6-8,17-18,20H,1,9-16H2,2-5H3.
What are the key properties of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine?
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine has a molecular weight of 428.58 g/mol, XLogP of 2.82, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 23969575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).