methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate

C20H22N6O3 — CID 121388720

IUPACmethyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
SMILESCO/C(=N\N=C(/C)OCc1c(C)cccc1-n1nnn(C)c1=O)c1ccccc1
InChIInChI=1S/C20H22N6O3/c1-14-9-8-12-18(26-20(27)25(3)23-24-26)17(14)13-29-15(2)21-22-19(28-4)16-10-6-5-7-11-16/h5-12H,13H2,1-4H3/b21-15+,22-19-
InChIKeyYRCMTCMZAUKBNY-FKXIPDHQSA-N
MW394.44 g/mol
LogP2.22
Rot. Bonds5

About methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate

methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate (PubChem CID 121388720) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate.

Molecular Properties

Compound Namemethyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
PubChem CID121388720
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Namemethyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
SMILESCO/C(=N\N=C(/C)OCc1c(C)cccc1-n1nnn(C)c1=O)c1ccccc1
InChIInChI=1S/C20H22N6O3/c1-14-9-8-12-18(26-20(27)25(3)23-24-26)17(14)13-29-15(2)21-22-19(28-4)16-10-6-5-7-11-16/h5-12H,13H2,1-4H3/b21-15+,22-19-
InChIKeyYRCMTCMZAUKBNY-FKXIPDHQSA-N
XLogP2.22
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate
CID 153296930
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate
CID 153296970
1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049184
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
CID 142358810
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate
CID 153296946
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate
CID 121388726
N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]cyclopropanecarboxamide
CID 130318251
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
[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-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047

Frequently Asked Questions

What is the IUPAC name of methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate?
The IUPAC name of methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate (CID 121388720) is methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate.
What is the SMILES notation for methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate?
The canonical SMILES for methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate is CO/C(=N\N=C(/C)OCc1c(C)cccc1-n1nnn(C)c1=O)c1ccccc1.
What is the InChIKey of methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate?
The InChIKey is YRCMTCMZAUKBNY-FKXIPDHQSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-14-9-8-12-18(26-20(27)25(3)23-24-26)17(14)13-29-15(2)21-22-19(28-4)16-10-6-5-7-11-16/h5-12H,13H2,1-4H3/b21-15+,22-19-.
What are the key properties of methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate?
methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate has a molecular weight of 394.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate is sourced from PubChem (CID 121388720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).