methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate

C20H21N3O5 — CID 4599912

IUPACmethyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H21N3O5/c1-27-17-9-7-16(8-10-17)22-18(24)11-12-19(25)23-21-13-14-3-5-15(6-4-14)20(26)28-2/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyKCSHDBZZBHHOSQ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.35
Rot. Bonds8

About methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate

methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate (PubChem CID 4599912) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
PubChem CID4599912
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Namemethyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H21N3O5/c1-27-17-9-7-16(8-10-17)22-18(24)11-12-19(25)23-21-13-14-3-5-15(6-4-14)20(26)28-2/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyKCSHDBZZBHHOSQ-UHFFFAOYSA-N
XLogP2.35
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 6300359
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
methyl 4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 2303785
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
N-(3-chlorophenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3336715
ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 3308394
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
N-(2,5-dimethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3286150
N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6018291
4-methoxy-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 92850497
4-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]butanamide
CID 3489457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate (CID 4599912) is methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is KCSHDBZZBHHOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-27-17-9-7-16(8-10-17)22-18(24)11-12-19(25)23-21-13-14-3-5-15(6-4-14)20(26)28-2/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate?
methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 383.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 4599912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).