1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride

C18H26ClN6O2- — CID 53350700

IUPAC1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
SMILESCCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(CC)CC1.[Cl-]
InChIInChI=1S/C18H26N6O2.ClH/c1-3-15(23-9-7-22(4-2)8-10-23)18-19-20-21-24(18)12-14-5-6-16-17(11-14)26-13-25-16;/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3;1H/p-1
InChIKeyNVUUUNCYYCZMPT-UHFFFAOYSA-M
MW393.90 g/mol
LogP-1.46
Rot. Bonds6

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

1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride (PubChem CID 53350700) has the molecular formula C18H26ClN6O2- and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride.

Molecular Properties

Compound Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
PubChem CID53350700
Molecular FormulaC18H26ClN6O2-
Molecular Weight393.90 g/mol
Exact Mass393.18
IUPAC Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
SMILESCCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(CC)CC1.[Cl-]
InChIInChI=1S/C18H26N6O2.ClH/c1-3-15(23-9-7-22(4-2)8-10-23)18-19-20-21-24(18)12-14-5-6-16-17(11-14)26-13-25-16;/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3;1H/p-1
InChIKeyNVUUUNCYYCZMPT-UHFFFAOYSA-M
XLogP-1.46
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668249
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 3210197
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
CID 1447600
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447501
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668213
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 857816
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
CID 1443230
1-[1-(1-benzyltetrazol-5-yl)propyl]-4-ethylpiperazine;hydrochloride
CID 171668375
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
CID 43812365
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 1447514

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride?
The IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride (CID 53350700) is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride.
What is the SMILES notation for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride?
The canonical SMILES for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride is CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(CC)CC1.[Cl-].
What is the InChIKey of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride?
The InChIKey is NVUUUNCYYCZMPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26N6O2.ClH/c1-3-15(23-9-7-22(4-2)8-10-23)18-19-20-21-24(18)12-14-5-6-16-17(11-14)26-13-25-16;/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3;1H/p-1.
What are the key properties of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride?
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride has a molecular weight of 393.90 g/mol, XLogP of -1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-ethylpiperazine chloride is sourced from PubChem (CID 53350700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).