methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

C17H26N4O4 — CID 111928879

IUPACmethyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C17H26N4O4/c1-4-18-17(20-11-15(22)21-7-5-6-8-21)19-10-13-9-14(12(2)25-13)16(23)24-3/h9H,4-8,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyNNOVYOYQTIXILP-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.05
Rot. Bonds6

About methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111928879) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111928879
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Namemethyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C17H26N4O4/c1-4-18-17(20-11-15(22)21-7-5-6-8-21)19-10-13-9-14(12(2)25-13)16(23)24-3/h9H,4-8,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyNNOVYOYQTIXILP-UHFFFAOYSA-N
XLogP1.05
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 111928879) is methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is CCN/C(=N\CC(=O)N1CCCC1)NCc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is NNOVYOYQTIXILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-4-18-17(20-11-15(22)21-7-5-6-8-21)19-10-13-9-14(12(2)25-13)16(23)24-3/h9H,4-8,10-11H2,1-3H3,(H2,18,19,20).
What are the key properties of methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111928879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).