1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C15H18N6O3 — CID 110854151

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H18N6O3/c22-15(9-21-10-16-17-18-21)20-5-3-19(4-6-20)8-12-1-2-13-14(7-12)24-11-23-13/h1-2,7,10H,3-6,8-9,11H2
InChIKeyQBIGGUHCVTVZMT-UHFFFAOYSA-N
MW330.35 g/mol
LogP-0.25
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 110854151) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID110854151
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H18N6O3/c22-15(9-21-10-16-17-18-21)20-5-3-19(4-6-20)8-12-1-2-13-14(7-12)24-11-23-13/h1-2,7,10H,3-6,8-9,11H2
InChIKeyQBIGGUHCVTVZMT-UHFFFAOYSA-N
XLogP-0.25
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195201
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(N-ethyl-3-methylanilino)ethanone
CID 109003979
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 17088628

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 110854151) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is QBIGGUHCVTVZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c22-15(9-21-10-16-17-18-21)20-5-3-19(4-6-20)8-12-1-2-13-14(7-12)24-11-23-13/h1-2,7,10H,3-6,8-9,11H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 330.35 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 110854151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).