methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate

C16H18N2O4 — CID 60548216

IUPACmethyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CO/N=C(/N)Cc2ccccc2)cc1C
InChIInChI=1S/C16H18N2O4/c1-11-8-13(22-15(11)16(19)20-2)10-21-18-14(17)9-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H2,17,18)
InChIKeyAGMDLKJWFJXGHJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.41
Rot. Bonds6

About methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate

methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate (PubChem CID 60548216) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate
PubChem CID60548216
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CO/N=C(/N)Cc2ccccc2)cc1C
InChIInChI=1S/C16H18N2O4/c1-11-8-13(22-15(11)16(19)20-2)10-21-18-14(17)9-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H2,17,18)
InChIKeyAGMDLKJWFJXGHJ-UHFFFAOYSA-N
XLogP2.41
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate
CID 52713751
N'-[(4-methylphenyl)methoxy]-2-phenylethanimidamide
CID 60548435
N'-[[4-(hydroxymethyl)phenyl]methoxy]-2-phenylethanimidamide
CID 110005958
methyl 3-methyl-5-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 46600954
[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
CID 133221307
2-[(1-amino-2-phenylethylidene)amino]oxy-N-ethylacetamide
CID 76867264
N'-[(3-fluorophenyl)methoxy]-2-phenylethanimidamide
CID 47330986
methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate
CID 42957758
[(E)-(1-amino-2-phenylethylidene)amino] propanoate
CID 100802192
methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate
CID 46600947
methyl 5-[(1-formylnaphthalen-2-yl)oxymethyl]-3-methylfuran-2-carboxylate
CID 78878639
methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate
CID 111859973

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate (CID 60548216) is methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CO/N=C(/N)Cc2ccccc2)cc1C.
What is the InChIKey of methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate?
The InChIKey is AGMDLKJWFJXGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-8-13(22-15(11)16(19)20-2)10-21-18-14(17)9-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H2,17,18).
What are the key properties of methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate?
methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 60548216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).