2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one

C18H26N6O — CID 30936083

IUPAC2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H26N6O/c1-3-15(4-2)18(25)23-12-10-22(11-13-23)14-17-19-20-21-24(17)16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3
InChIKeyTVOUPKPQPCEYDG-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.74
Rot. Bonds6

About 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one

2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 30936083) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID30936083
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H26N6O/c1-3-15(4-2)18(25)23-12-10-22(11-13-23)14-17-19-20-21-24(17)16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3
InChIKeyTVOUPKPQPCEYDG-UHFFFAOYSA-N
XLogP1.74
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 30937464
N,N-dimethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 37206138
(2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 30858453
ethyl 4-oxo-4-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butanoate
CID 30936106
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30738891
(5-methyl-1,2-oxazol-3-yl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30857768
2-(4-fluorophenyl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30857695
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 166409249
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30936476

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one (CID 30936083) is 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is TVOUPKPQPCEYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-3-15(4-2)18(25)23-12-10-22(11-13-23)14-17-19-20-21-24(17)16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 342.45 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 30936083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).