[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C26H27N3O6 — CID 5430601

IUPAC[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2/C=N\NC(=O)CNc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O6/c1-17-9-11-20(12-10-17)27-16-24(30)29-28-15-18-7-5-6-8-21(18)35-26(31)19-13-22(32-2)25(34-4)23(14-19)33-3/h5-15,27H,16H2,1-4H3,(H,29,30)/b28-15-
InChIKeyAJTQQMFTLOETPQ-MBTHVWNTSA-N
MW477.52 g/mol
LogP3.80
Rot. Bonds10

About [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 5430601) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID5430601
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2/C=N\NC(=O)CNc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O6/c1-17-9-11-20(12-10-17)27-16-24(30)29-28-15-18-7-5-6-8-21(18)35-26(31)19-13-22(32-2)25(34-4)23(14-19)33-3/h5-15,27H,16H2,1-4H3,(H,29,30)/b28-15-
InChIKeyAJTQQMFTLOETPQ-MBTHVWNTSA-N
XLogP3.80
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 41329859
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230149
[2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3649631
[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3104580
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 871407
[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 1202103
[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3636637
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 4086824
2-(4-methylanilino)-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 5393375
[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012969
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126233949
[2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003783

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 5430601) is [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2/C=N\NC(=O)CNc2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is AJTQQMFTLOETPQ-MBTHVWNTSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-17-9-11-20(12-10-17)27-16-24(30)29-28-15-18-7-5-6-8-21(18)35-26(31)19-13-22(32-2)25(34-4)23(14-19)33-3/h5-15,27H,16H2,1-4H3,(H,29,30)/b28-15-.
What are the key properties of [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 477.52 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5430601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).