methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate

C15H19N3O5 — CID 3105043

IUPACmethyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
SMILESCOCCNC(=O)CC(=O)NN=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H19N3O5/c1-22-8-7-16-13(19)9-14(20)18-17-10-11-3-5-12(6-4-11)15(21)23-2/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyWLVAISLTMUTQQR-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.08
Rot. Bonds8

About methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate

methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate (PubChem CID 3105043) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
PubChem CID3105043
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Namemethyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
SMILESCOCCNC(=O)CC(=O)NN=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H19N3O5/c1-22-8-7-16-13(19)9-14(20)18-17-10-11-3-5-12(6-4-11)15(21)23-2/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyWLVAISLTMUTQQR-UHFFFAOYSA-N
XLogP0.08
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

N'-[(4-chlorophenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 4174903
methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 3121387
N'-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 6164634
N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 6369097
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
CID 98298248
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 3131650
methyl 4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 2303785
methyl 4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoate
CID 5401590
2-[(E)-[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 7410200
methyl 4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 6894994

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate (CID 3105043) is methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate is COCCNC(=O)CC(=O)NN=Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is WLVAISLTMUTQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-22-8-7-16-13(19)9-14(20)18-17-10-11-3-5-12(6-4-11)15(21)23-2/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H,18,20).
What are the key properties of methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate?
methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 321.33 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 3105043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).