1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine

C23H28N6O3 — CID 649584

IUPAC1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine
SMILESCCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H28N6O3/c1-3-20(28-12-10-27(11-13-28)18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-21-22(14-17)32-16-31-21/h4-9,14,20H,3,10-13,15-16H2,1-2H3
InChIKeyBCQSDTJMYSQHCQ-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.73
Rot. Bonds7

About 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine

1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 649584) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine
PubChem CID649584
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine
SMILESCCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H28N6O3/c1-3-20(28-12-10-27(11-13-28)18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-21-22(14-17)32-16-31-21/h4-9,14,20H,3,10-13,15-16H2,1-2H3
InChIKeyBCQSDTJMYSQHCQ-UHFFFAOYSA-N
XLogP2.73
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine
CID 646026
1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-(4-Methoxy-phenyl)-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 646404
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647593
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
7-[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-propyl-piperazin-1-yl)-methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 649233
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(3-methoxy-phenyl)-piperazine
CID 650371
7-[[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-(4-ethyl-piperazin-1-yl)-methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 650605
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 650880
1-[(3,4-Dimethoxyphenyl)-[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-2,3-dihydroindole
CID 651316

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine (CID 649584) is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine is CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is BCQSDTJMYSQHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-20(28-12-10-27(11-13-28)18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-21-22(14-17)32-16-31-21/h4-9,14,20H,3,10-13,15-16H2,1-2H3.
What are the key properties of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine?
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 436.52 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 649584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).