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

C27H29N3O7 — CID 3649631

IUPAC[2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C=NNC(=O)CNc2cccc(C)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H29N3O7/c1-17-7-6-8-20(11-17)28-16-25(31)30-29-15-18-9-10-21(22(12-18)33-2)37-27(32)19-13-23(34-3)26(36-5)24(14-19)35-4/h6-15,28H,16H2,1-5H3,(H,30,31)
InChIKeySKEBUQAZJNCRDN-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.81
Rot. Bonds11

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

[2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3649631) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID3649631
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name[2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C=NNC(=O)CNc2cccc(C)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H29N3O7/c1-17-7-6-8-20(11-17)28-16-25(31)30-29-15-18-9-10-21(22(12-18)33-2)37-27(32)19-13-23(34-3)26(36-5)24(14-19)35-4/h6-15,28H,16H2,1-5H3,(H,30,31)
InChIKeySKEBUQAZJNCRDN-UHFFFAOYSA-N
XLogP3.81
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 758746
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
methyl 4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]benzoate
CID 825894
[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 5430601
N-[(4-ethylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 3765946
N-[(E)-(4-ethylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 25251521
[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3748826
N-[(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 4991681
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135420053
[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4247681
[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126231871

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 3649631) is [2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C=NNC(=O)CNc2cccc(C)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is SKEBUQAZJNCRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-17-7-6-8-20(11-17)28-16-25(31)30-29-15-18-9-10-21(22(12-18)33-2)37-27(32)19-13-23(34-3)26(36-5)24(14-19)35-4/h6-15,28H,16H2,1-5H3,(H,30,31).
What are the key properties of [2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 507.54 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3649631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).