[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate

C21H24FN7O2 — CID 153296930

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate
SMILESCC(=NN=C(OCc1c(C)cccc1-n1nnn(C)c1=O)N(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H24FN7O2/c1-14-7-6-8-19(29-21(30)28(5)25-26-29)18(14)13-31-20(27(3)4)24-23-15(2)16-9-11-17(22)12-10-16/h6-12H,13H2,1-5H3
InChIKeyKLJNJKHBIUOTKN-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.27
Rot. Bonds5

About [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate (PubChem CID 153296930) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate
PubChem CID153296930
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate
SMILESCC(=NN=C(OCc1c(C)cccc1-n1nnn(C)c1=O)N(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H24FN7O2/c1-14-7-6-8-19(29-21(30)28(5)25-26-29)18(14)13-31-20(27(3)4)24-23-15(2)16-9-11-17(22)12-10-16/h6-12H,13H2,1-5H3
InChIKeyKLJNJKHBIUOTKN-UHFFFAOYSA-N
XLogP2.27
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate
CID 153296970
methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
CID 121388720
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(2,3-dihydro-1H-inden-5-yl)ethylidene]propanehydrazonate
CID 142358729
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]propanehydrazonate
CID 153296999
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate
CID 121388726
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate
CID 153296920
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate
CID 172930002
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate (CID 153296930) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate is CC(=NN=C(OCc1c(C)cccc1-n1nnn(C)c1=O)N(C)C)c1ccc(F)cc1.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate?
The InChIKey is KLJNJKHBIUOTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-14-7-6-8-19(29-21(30)28(5)25-26-29)18(14)13-31-20(27(3)4)24-23-15(2)16-9-11-17(22)12-10-16/h6-12H,13H2,1-5H3.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate has a molecular weight of 425.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate is sourced from PubChem (CID 153296930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).