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

C17H30N4O4 — CID 111652252

IUPACmethyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(\NCCN(C)CCCOC)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C17H30N4O4/c1-13-15(16(22)24-5)11-14(25-13)12-20-17(18-2)19-7-9-21(3)8-6-10-23-4/h11H,6-10,12H2,1-5H3,(H2,18,19,20)
InChIKeyLNLCDEWXEGCSEW-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.01
Rot. Bonds10

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

methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111652252) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111652252
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Namemethyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(\NCCN(C)CCCOC)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C17H30N4O4/c1-13-15(16(22)24-5)11-14(25-13)12-20-17(18-2)19-7-9-21(3)8-6-10-23-4/h11H,6-10,12H2,1-5H3,(H2,18,19,20)
InChIKeyLNLCDEWXEGCSEW-UHFFFAOYSA-N
XLogP1.01
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

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
methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111279141
methyl 2-methyl-5-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 111124962
methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111340913
methyl 5-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111607224
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111882796
ethyl 4-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111650977
methyl 2-methyl-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111378015
methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111650355

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 111652252) is methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is C/N=C(\NCCN(C)CCCOC)NCc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is LNLCDEWXEGCSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-13-15(16(22)24-5)11-14(25-13)12-20-17(18-2)19-7-9-21(3)8-6-10-23-4/h11H,6-10,12H2,1-5H3,(H2,18,19,20).
What are the key properties of methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 1.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111652252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).