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

C24H29N7O3 — CID 153296946

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate
SMILESCCC(=NN=C(C)C(C)=NOCc1ccccc1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H29N7O3/c1-6-23(26-25-18(3)19(4)27-34-15-20-12-8-7-9-13-20)33-16-21-17(2)11-10-14-22(21)31-24(32)30(5)28-29-31/h7-14H,6,15-16H2,1-5H3
InChIKeyGRFDCZJPDOQOBM-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.57
Rot. Bonds9

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

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate (PubChem CID 153296946) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate
PubChem CID153296946
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate
SMILESCCC(=NN=C(C)C(C)=NOCc1ccccc1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H29N7O3/c1-6-23(26-25-18(3)19(4)27-34-15-20-12-8-7-9-13-20)33-16-21-17(2)11-10-14-22(21)31-24(32)30(5)28-29-31/h7-14H,6,15-16H2,1-5H3
InChIKeyGRFDCZJPDOQOBM-UHFFFAOYSA-N
XLogP3.57
TPSA108.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.57
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-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate
CID 142358758
[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 N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate
CID 153296920
[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-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]propanehydrazonate
CID 153296999
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(2,3-dihydro-1H-inden-5-yl)ethylidene]propanehydrazonate
CID 142358729
(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 (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate
CID 172930002
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
CID 121388720
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118451309

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate (CID 153296946) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate is CCC(=NN=C(C)C(C)=NOCc1ccccc1)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-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate?
The InChIKey is GRFDCZJPDOQOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-6-23(26-25-18(3)19(4)27-34-15-20-12-8-7-9-13-20)33-16-21-17(2)11-10-14-22(21)31-24(32)30(5)28-29-31/h7-14H,6,15-16H2,1-5H3.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate has a molecular weight of 463.54 g/mol, XLogP of 3.57, 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-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate is sourced from PubChem (CID 153296946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).