3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one

C18H26N6O2 — CID 55689866

IUPAC3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)COCCC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H26N6O2/c1-15(2)14-26-13-8-17(25)22-9-11-23(12-10-22)18-19-20-21-24(18)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyDGZOQMDXRHBQDB-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.37
Rot. Bonds7

About 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one

3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 55689866) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one
PubChem CID55689866
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)COCCC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H26N6O2/c1-15(2)14-26-13-8-17(25)22-9-11-23(12-10-22)18-19-20-21-24(18)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyDGZOQMDXRHBQDB-UHFFFAOYSA-N
XLogP1.37
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanoic acid
CID 119924398
1-[4-[1-(3-ethylphenyl)tetrazol-5-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 134788702
1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 51086980
3-phenyl-1-[4-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55636487
1-(4-methylsulfonylpiperazin-1-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanone
CID 55601179
(2-hydroxy-4-propan-2-ylphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55851808
(2R)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-2-ol
CID 133499657
10-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]acridin-9-one
CID 43073615
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one
CID 55636567
morpholin-4-yl-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 17493615
3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56801224
1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-quinolin-8-ylethanone
CID 55679934

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one (CID 55689866) is 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one is CC(C)COCCC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is DGZOQMDXRHBQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-15(2)14-26-13-8-17(25)22-9-11-23(12-10-22)18-19-20-21-24(18)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one?
3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 358.45 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55689866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).