methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

C20H26FN3O4 — CID 111681572

IUPACmethyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C20H26FN3O4/c1-5-22-20(23-11-13(2)27-16-8-6-7-15(21)9-16)24-12-17-10-18(14(3)28-17)19(25)26-4/h6-10,13H,5,11-12H2,1-4H3,(H2,22,23,24)
InChIKeyDVRIXCWAMUYKFX-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.04
Rot. Bonds8

About methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111681572) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111681572
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Namemethyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C20H26FN3O4/c1-5-22-20(23-11-13(2)27-16-8-6-7-15(21)9-16)24-12-17-10-18(14(3)28-17)19(25)26-4/h6-10,13H,5,11-12H2,1-4H3,(H2,22,23,24)
InChIKeyDVRIXCWAMUYKFX-UHFFFAOYSA-N
XLogP3.04
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.04
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'}

Analyze methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111682953
methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 109493911
methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111890954
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111681714
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111002445
methyl 2-methyl-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111685616
4-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111681200
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111681217
methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111640671
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111681602
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (CID 111681572) is methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is DVRIXCWAMUYKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-5-22-20(23-11-13(2)27-16-8-6-7-15(21)9-16)24-12-17-10-18(14(3)28-17)19(25)26-4/h6-10,13H,5,11-12H2,1-4H3,(H2,22,23,24).
What are the key properties of methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111681572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).