methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide

C11H16IN3O3 — CID 120972380

IUPACmethyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide
SMILESCOC(=O)c1ccc(CNC2=NCC(C)N2)o1.I
InChIInChI=1S/C11H15N3O3.HI/c1-7-5-12-11(14-7)13-6-8-3-4-9(17-8)10(15)16-2;/h3-4,7H,5-6H2,1-2H3,(H2,12,13,14);1H
InChIKeyXZHTUVLQOWEOQD-UHFFFAOYSA-N
MW365.17 g/mol
LogP1.12
Rot. Bonds3

About methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide

methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide (PubChem CID 120972380) has the molecular formula C11H16IN3O3 and a molecular weight of 365.17 g/mol. Its IUPAC name is methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide
PubChem CID120972380
Molecular FormulaC11H16IN3O3
Molecular Weight365.17 g/mol
Exact Mass365.02
IUPAC Namemethyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide
SMILESCOC(=O)c1ccc(CNC2=NCC(C)N2)o1.I
InChIInChI=1S/C11H15N3O3.HI/c1-7-5-12-11(14-7)13-6-8-3-4-9(17-8)10(15)16-2;/h3-4,7H,5-6H2,1-2H3,(H2,12,13,14);1H
InChIKeyXZHTUVLQOWEOQD-UHFFFAOYSA-N
XLogP1.12
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide with MolForge

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Related Compounds

4-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]benzamide;hydroiodide
CID 120969159
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
methyl 5-[[(2-methylcyclopropyl)amino]methyl]furan-2-carboxylate
CID 62396348
methyl 5-[(dicyclopropylmethylamino)methyl]furan-2-carboxylate
CID 43234866
methyl 5-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]furan-2-carboxylate
CID 62551826
methyl 5-[[(6-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylate
CID 55246254
5-methyl-N-[[3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]phenyl]methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 120972179
methyl 5-[(2-cyclopropylpropylamino)methyl]furan-2-carboxylate
CID 115905012
N-[(2-methoxy-4-pyridinyl)methyl]-5-methyl-4,5-dihydro-1H-imidazol-2-amine;hydroiodide
CID 120969454
methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
CID 107597258
methyl 5-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]furan-2-carboxylate
CID 64922524

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide (CID 120972380) is methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide is COC(=O)c1ccc(CNC2=NCC(C)N2)o1.I.
What is the InChIKey of methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide?
The InChIKey is XZHTUVLQOWEOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3.HI/c1-7-5-12-11(14-7)13-6-8-3-4-9(17-8)10(15)16-2;/h3-4,7H,5-6H2,1-2H3,(H2,12,13,14);1H.
What are the key properties of methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide?
methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide has a molecular weight of 365.17 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]furan-2-carboxylate;hydroiodide is sourced from PubChem (CID 120972380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).