[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

C29H25N3O6 — CID 4680181

IUPAC[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H25N3O6/c1-18-8-12-21(13-9-18)31-27(33)28(34)32-30-17-23-22-7-5-4-6-19(22)10-14-24(23)38-29(35)20-11-15-25(36-2)26(16-20)37-3/h4-17H,1-3H3,(H,31,33)(H,32,34)
InChIKeyMSRMHUPBIGQEII-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.47
Rot. Bonds7

About [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 4680181) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
PubChem CID4680181
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Name[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H25N3O6/c1-18-8-12-21(13-9-18)31-27(33)28(34)32-30-17-23-22-7-5-4-6-19(22)10-14-24(23)38-29(35)20-11-15-25(36-2)26(16-20)37-3/h4-17H,1-3H3,(H,31,33)(H,32,34)
InChIKeyMSRMHUPBIGQEII-UHFFFAOYSA-N
XLogP4.47
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3749642
[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4549106
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8932141
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
[1-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6011468
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3827588
[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4143512
[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6009518
[1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054830

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 4680181) is [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(=O)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is MSRMHUPBIGQEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-18-8-12-21(13-9-18)31-27(33)28(34)32-30-17-23-22-7-5-4-6-19(22)10-14-24(23)38-29(35)20-11-15-25(36-2)26(16-20)37-3/h4-17H,1-3H3,(H,31,33)(H,32,34).
What are the key properties of [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 511.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4680181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).