2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one

C18H25FN6O — CID 30937464

IUPAC2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C18H25FN6O/c1-3-14(4-2)18(26)24-10-8-23(9-11-24)13-17-20-21-22-25(17)16-7-5-6-15(19)12-16/h5-7,12,14H,3-4,8-11,13H2,1-2H3
InChIKeyPHLGXYPSNNIHLT-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.88
Rot. Bonds6

About 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one

2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 30937464) has the molecular formula C18H25FN6O and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one
PubChem CID30937464
Molecular FormulaC18H25FN6O
Molecular Weight360.44 g/mol
Exact Mass360.21
IUPAC Name2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C18H25FN6O/c1-3-14(4-2)18(26)24-10-8-23(9-11-24)13-17-20-21-22-25(17)16-7-5-6-15(19)12-16/h5-7,12,14H,3-4,8-11,13H2,1-2H3
InChIKeyPHLGXYPSNNIHLT-UHFFFAOYSA-N
XLogP1.88
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 30936083
ethyl 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937494
(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937567
(2,5-dichlorophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937577
1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 30937631
N-(3,4-dichlorophenyl)-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340359
4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 29340361
2-(4-chlorophenoxy)-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858021
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340397
2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one
CID 30858076
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one (CID 30937464) is 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1.
What is the InChIKey of 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is PHLGXYPSNNIHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O/c1-3-14(4-2)18(26)24-10-8-23(9-11-24)13-17-20-21-22-25(17)16-7-5-6-15(19)12-16/h5-7,12,14H,3-4,8-11,13H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one?
2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 360.44 g/mol, XLogP of 1.88, 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-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 30937464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).