methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

C17H30IN3O3 — CID 111580115

IUPACmethyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1cc(C(=O)OC)c(C)o1.I
InChIInChI=1S/C17H29N3O3.HI/c1-12(2)8-6-7-9-19-17(18-4)20-11-14-10-15(13(3)23-14)16(21)22-5;/h10,12H,6-9,11H2,1-5H3,(H2,18,19,20);1H
InChIKeyWUFLNNLLSIZFLK-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.48
Rot. Bonds8

About methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (PubChem CID 111580115) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
PubChem CID111580115
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Namemethyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1cc(C(=O)OC)c(C)o1.I
InChIInChI=1S/C17H29N3O3.HI/c1-12(2)8-6-7-9-19-17(18-4)20-11-14-10-15(13(3)23-14)16(21)22-5;/h10,12H,6-9,11H2,1-5H3,(H2,18,19,20);1H
InChIKeyWUFLNNLLSIZFLK-UHFFFAOYSA-N
XLogP3.48
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide 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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111886804
methyl 2-methyl-5-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 111124962
methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111279141
methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111652252
methyl 5-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111607224
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111882796
methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111340913
methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111931036
methyl 2-methyl-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111378015
methyl 2-methyl-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111685616
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The IUPAC name of methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (CID 111580115) is methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is C/N=C(\NCCCCC(C)C)NCc1cc(C(=O)OC)c(C)o1.I.
What is the InChIKey of methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The InChIKey is WUFLNNLLSIZFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-12(2)8-6-7-9-19-17(18-4)20-11-14-10-15(13(3)23-14)16(21)22-5;/h10,12H,6-9,11H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is sourced from PubChem (CID 111580115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).