methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

C16H26IN3O3 — CID 111144489

IUPACmethyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCCC(C)C1.I
InChIInChI=1S/C16H25N3O3.HI/c1-11-6-5-7-19(10-11)16(17-3)18-9-13-8-14(12(2)22-13)15(20)21-4;/h8,11H,5-7,9-10H2,1-4H3,(H,17,18);1H
InChIKeyPESPBDWPTQOZRJ-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.80
Rot. Bonds3

About methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (PubChem CID 111144489) has the molecular formula C16H26IN3O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
PubChem CID111144489
Molecular FormulaC16H26IN3O3
Molecular Weight435.31 g/mol
Exact Mass435.10
IUPAC Namemethyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCCC(C)C1.I
InChIInChI=1S/C16H25N3O3.HI/c1-11-6-5-7-19(10-11)16(17-3)18-9-13-8-14(12(2)22-13)15(20)21-4;/h8,11H,5-7,9-10H2,1-4H3,(H,17,18);1H
InChIKeyPESPBDWPTQOZRJ-UHFFFAOYSA-N
XLogP2.80
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 119144413
ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163298
methyl 5-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 119119295
methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111527124
methyl 2-methyl-5-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 78791073
methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
CID 111145940
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 110947442
methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 110984907
1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122264
2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 63625298
methyl 2-methyl-5-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]furan-3-carboxylate
CID 55612623

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The IUPAC name of methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (CID 111144489) is methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is C/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCCC(C)C1.I.
What is the InChIKey of methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The InChIKey is PESPBDWPTQOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.HI/c1-11-6-5-7-19(10-11)16(17-3)18-9-13-8-14(12(2)22-13)15(20)21-4;/h8,11H,5-7,9-10H2,1-4H3,(H,17,18);1H.
What are the key properties of methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is sourced from PubChem (CID 111144489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).