methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate

C12H20N2O4 — CID 101269246

IUPACmethyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate
SMILESCOC(=O)CCC/N=C/C=N/CCCC(=O)OC
InChIInChI=1S/C12H20N2O4/c1-17-11(15)5-3-7-13-9-10-14-8-4-6-12(16)18-2/h9-10H,3-8H2,1-2H3/b13-9+,14-10+
InChIKeyVVYMLRLQFNOANP-UTLPMFLDSA-N
MW256.30 g/mol
LogP1.03
Rot. Bonds9

About methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate

methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate (PubChem CID 101269246) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate
PubChem CID101269246
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate
SMILESCOC(=O)CCC/N=C/C=N/CCCC(=O)OC
InChIInChI=1S/C12H20N2O4/c1-17-11(15)5-3-7-13-9-10-14-8-4-6-12(16)18-2/h9-10H,3-8H2,1-2H3/b13-9+,14-10+
InChIKeyVVYMLRLQFNOANP-UTLPMFLDSA-N
XLogP1.03
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate?
The IUPAC name of methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate (CID 101269246) is methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate.
What is the SMILES notation for methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate?
The canonical SMILES for methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate is COC(=O)CCC/N=C/C=N/CCCC(=O)OC.
What is the InChIKey of methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate?
The InChIKey is VVYMLRLQFNOANP-UTLPMFLDSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-17-11(15)5-3-7-13-9-10-14-8-4-6-12(16)18-2/h9-10H,3-8H2,1-2H3/b13-9+,14-10+.
What are the key properties of methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate?
methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate has a molecular weight of 256.30 g/mol, XLogP of 1.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methoxy-4-oxobutyl)iminoethylideneamino]butanoate is sourced from PubChem (CID 101269246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).