[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C25H23N3O5 — CID 4097236

IUPAC[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2C=NNC(=O)C(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C25H23N3O5/c1-16-8-6-9-17(2)22(16)27-23(29)24(30)28-26-15-19-10-4-5-13-21(19)33-25(31)18-11-7-12-20(14-18)32-3/h4-15H,1-3H3,(H,27,29)(H,28,30)
InChIKeyCTNMNFZBPYJACG-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.62
Rot. Bonds6

About [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 4097236) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
PubChem CID4097236
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2C=NNC(=O)C(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C25H23N3O5/c1-16-8-6-9-17(2)22(16)27-23(29)24(30)28-26-15-19-10-4-5-13-21(19)33-25(31)18-11-7-12-20(14-18)32-3/h4-15H,1-3H3,(H,27,29)(H,28,30)
InChIKeyCTNMNFZBPYJACG-UHFFFAOYSA-N
XLogP3.62
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4586423
N-(2,6-dimethylphenyl)-N'-[(Z)-[2-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126275106
[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19660394
[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19660644
[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19658427
[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4204309
[4-bromo-2-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060127
[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4110077
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
N-(2,4-dimethoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 4133149
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 5236597
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 4097236) is [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccccc2C=NNC(=O)C(=O)Nc2c(C)cccc2C)c1.
What is the InChIKey of [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The InChIKey is CTNMNFZBPYJACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-16-8-6-9-17(2)22(16)27-23(29)24(30)28-26-15-19-10-4-5-13-21(19)33-25(31)18-11-7-12-20(14-18)32-3/h4-15H,1-3H3,(H,27,29)(H,28,30).
What are the key properties of [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 445.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 4097236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).