methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

C20H27N3O5 — CID 111296641

IUPACmethyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C20H27N3O5/c1-13-17(19(24)27-6)9-16(28-13)11-22-20(21-2)23(3)12-14-7-8-15(25-4)10-18(14)26-5/h7-10H,11-12H2,1-6H3,(H,21,22)
InChIKeyUEPUZRAAXLGHRB-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.60
Rot. Bonds7

About methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111296641) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111296641
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C20H27N3O5/c1-13-17(19(24)27-6)9-16(28-13)11-22-20(21-2)23(3)12-14-7-8-15(25-4)10-18(14)26-5/h7-10H,11-12H2,1-6H3,(H,21,22)
InChIKeyUEPUZRAAXLGHRB-UHFFFAOYSA-N
XLogP2.60
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.60
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'}

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Related Compounds

methyl 5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111281759
methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111296422
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297032
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111297053
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111296334
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296474
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111296059
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 111296641) is methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is C/N=C(\NCc1cc(C(=O)OC)c(C)o1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is UEPUZRAAXLGHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13-17(19(24)27-6)9-16(28-13)11-22-20(21-2)23(3)12-14-7-8-15(25-4)10-18(14)26-5/h7-10H,11-12H2,1-6H3,(H,21,22).
What are the key properties of methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111296641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).