[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate

C25H31N7O3 — CID 142358758

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate
SMILESCCC(=NN=C(C)C(C)=NOCc1cccc(C)c1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C25H31N7O3/c1-7-24(27-26-19(4)20(5)28-35-15-21-12-8-10-17(2)14-21)34-16-22-18(3)11-9-13-23(22)32-25(33)31(6)29-30-32/h8-14H,7,15-16H2,1-6H3
InChIKeyPCMNOZZVTNMNHB-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.88
Rot. Bonds9

About [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate (PubChem CID 142358758) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate
PubChem CID142358758
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate
SMILESCCC(=NN=C(C)C(C)=NOCc1cccc(C)c1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C25H31N7O3/c1-7-24(27-26-19(4)20(5)28-35-15-21-12-8-10-17(2)14-21)34-16-22-18(3)11-9-13-23(22)32-25(33)31(6)29-30-32/h8-14H,7,15-16H2,1-6H3
InChIKeyPCMNOZZVTNMNHB-UHFFFAOYSA-N
XLogP3.88
TPSA108.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate
CID 153296946
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate
CID 153296970
[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
[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,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate
CID 172930002
(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
CID 142358810
1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118451309
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate
CID 153296930
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
1-methyl-4-[3-methyl-2-[(4-methylphenyl)methoxymethyl]phenyl]tetrazol-5-one
CID 118054306

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate (CID 142358758) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate is CCC(=NN=C(C)C(C)=NOCc1cccc(C)c1)OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate?
The InChIKey is PCMNOZZVTNMNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-7-24(27-26-19(4)20(5)28-35-15-21-12-8-10-17(2)14-21)34-16-22-18(3)11-9-13-23(22)32-25(33)31(6)29-30-32/h8-14H,7,15-16H2,1-6H3.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate has a molecular weight of 477.57 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate is sourced from PubChem (CID 142358758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).