methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

C19H25N3O4 — CID 111340913

IUPACmethyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(/NCCc1ccccc1OC)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C19H25N3O4/c1-13-16(18(23)25-4)11-15(26-13)12-22-19(20-2)21-10-9-14-7-5-6-8-17(14)24-3/h5-8,11H,9-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyPXFOGQIYCRVXRX-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.29
Rot. Bonds7

About methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111340913) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111340913
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(/NCCc1ccccc1OC)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C19H25N3O4/c1-13-16(18(23)25-4)11-15(26-13)12-22-19(20-2)21-10-9-14-7-5-6-8-17(14)24-3/h5-8,11H,9-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyPXFOGQIYCRVXRX-UHFFFAOYSA-N
XLogP2.29
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.29
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-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111882796
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
methyl 5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111281759
methyl 2-methyl-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111378015
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 111161123
methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111580115
methyl 2-methyl-5-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111886804
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111785211
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216191

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 111340913) is methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is C/N=C(/NCCc1ccccc1OC)NCc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is PXFOGQIYCRVXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13-16(18(23)25-4)11-15(26-13)12-22-19(20-2)21-10-9-14-7-5-6-8-17(14)24-3/h5-8,11H,9-10,12H2,1-4H3,(H2,20,21,22).
What are the key properties of methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111340913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).