1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine

C21H24N6O2 — CID 649955

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine
SMILESc1ccc(Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H24N6O2/c1-2-4-17(5-3-1)14-27-21(22-23-24-27)15-26-10-8-25(9-11-26)13-18-6-7-19-20(12-18)29-16-28-19/h1-7,12H,8-11,13-16H2
InChIKeyNYLXKAPDRAZVMT-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.77
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine (PubChem CID 649955) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine
PubChem CID649955
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine
SMILESc1ccc(Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H24N6O2/c1-2-4-17(5-3-1)14-27-21(22-23-24-27)15-26-10-8-25(9-11-26)13-18-6-7-19-20(12-18)29-16-28-19/h1-7,12H,8-11,13-16H2
InChIKeyNYLXKAPDRAZVMT-UHFFFAOYSA-N
XLogP1.77
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazole
CID 650409
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-(2-chloro-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 651379
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 3210158
1-[8-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-cyclohexyl-urea
CID 3220716
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-4-ethyl-piperazine
CID 6602654
1-Cyclopentyl-4-[(3,4-dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 6603005

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine (CID 649955) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine is c1ccc(Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine?
The InChIKey is NYLXKAPDRAZVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-2-4-17(5-3-1)14-27-21(22-23-24-27)15-26-10-8-25(9-11-26)13-18-6-7-19-20(12-18)29-16-28-19/h1-7,12H,8-11,13-16H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine has a molecular weight of 392.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)methyl]piperazine is sourced from PubChem (CID 649955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).