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

C15H19N3O5 — CID 3121387

IUPACmethyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
SMILESCOCCNC(=O)CC(=O)NN=Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H19N3O5/c1-22-7-6-16-13(19)9-14(20)18-17-10-11-4-3-5-12(8-11)15(21)23-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyRNYMIMZATOJMOK-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.08
Rot. Bonds8

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

methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate (PubChem CID 3121387) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
PubChem CID3121387
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Namemethyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
SMILESCOCCNC(=O)CC(=O)NN=Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H19N3O5/c1-22-7-6-16-13(19)9-14(20)18-17-10-11-4-3-5-12(8-11)15(21)23-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyRNYMIMZATOJMOK-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'}

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Related Compounds

methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 3105043
N'-[(4-chlorophenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 4174903
N'-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 6164634
N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide
CID 3511498
2-[(E)-[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 7410200
N'-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 94847587
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 6369097
N'-[(3-methylphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 23723111
N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 3131650
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
N,N'-bis[(3-chlorophenyl)methylideneamino]propanediamide
CID 3386676

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate (CID 3121387) is methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate is COCCNC(=O)CC(=O)NN=Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is RNYMIMZATOJMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-22-7-6-16-13(19)9-14(20)18-17-10-11-4-3-5-12(8-11)15(21)23-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,19)(H,18,20).
What are the key properties of methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate?
methyl 3-[[[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 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 3121387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).