methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate

C15H23N3O4 — CID 72691224

IUPACmethyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CON=C(N)CN2CCCCC2C)o1
InChIInChI=1S/C15H23N3O4/c1-11-5-3-4-8-18(11)9-14(16)17-21-10-12-6-7-13(22-12)15(19)20-2/h6-7,11H,3-5,8-10H2,1-2H3,(H2,16,17)
InChIKeySYWFQGJMRKAJHR-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.73
Rot. Bonds6

About methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate

methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate (PubChem CID 72691224) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate
PubChem CID72691224
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Namemethyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CON=C(N)CN2CCCCC2C)o1
InChIInChI=1S/C15H23N3O4/c1-11-5-3-4-8-18(11)9-14(16)17-21-10-12-6-7-13(22-12)15(19)20-2/h6-7,11H,3-5,8-10H2,1-2H3,(H2,16,17)
InChIKeySYWFQGJMRKAJHR-UHFFFAOYSA-N
XLogP1.73
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate (CID 72691224) is methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(CON=C(N)CN2CCCCC2C)o1.
What is the InChIKey of methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate?
The InChIKey is SYWFQGJMRKAJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-11-5-3-4-8-18(11)9-14(16)17-21-10-12-6-7-13(22-12)15(19)20-2/h6-7,11H,3-5,8-10H2,1-2H3,(H2,16,17).
What are the key properties of methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate?
methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 72691224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).