methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

C15H26IN3O3 — CID 111355009

IUPACmethyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCCc1ccco1.I
InChIInChI=1S/C15H25N3O3.HI/c1-16-15(18-11-9-13-7-6-12-21-13)17-10-5-3-4-8-14(19)20-2;/h6-7,12H,3-5,8-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyHPEHDKFPMBFMOH-UHFFFAOYSA-N
MW423.30 g/mol
LogP2.34
Rot. Bonds9

About methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111355009) has the molecular formula C15H26IN3O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111355009
Molecular FormulaC15H26IN3O3
Molecular Weight423.30 g/mol
Exact Mass423.10
IUPAC Namemethyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCCc1ccco1.I
InChIInChI=1S/C15H25N3O3.HI/c1-16-15(18-11-9-13-7-6-12-21-13)17-10-5-3-4-8-14(19)20-2;/h6-7,12H,3-5,8-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyHPEHDKFPMBFMOH-UHFFFAOYSA-N
XLogP2.34
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.34
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 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111465865
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
1-[2-(furan-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111354350
tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111838879
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111354117
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111353569
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111355969
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111355359
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246575

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (CID 111355009) is methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is C/N=C(\NCCCCCC(=O)OC)NCCc1ccco1.I.
What is the InChIKey of methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is HPEHDKFPMBFMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3.HI/c1-16-15(18-11-9-13-7-6-12-21-13)17-10-5-3-4-8-14(19)20-2;/h6-7,12H,3-5,8-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 423.30 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111355009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).