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

C18H23ClIN3O3 — CID 111882796

IUPACmethyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESC/N=C(/NCCc1ccccc1Cl)NCc1cc(C(=O)OC)c(C)o1.I
InChIInChI=1S/C18H22ClN3O3.HI/c1-12-15(17(23)24-3)10-14(25-12)11-22-18(20-2)21-9-8-13-6-4-5-7-16(13)19;/h4-7,10H,8-9,11H2,1-3H3,(H2,20,21,22);1H
InChIKeyFOINNXJFGGNQQU-UHFFFAOYSA-N
MW491.76 g/mol
LogP3.55
Rot. Bonds6

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

methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111882796) has the molecular formula C18H23ClIN3O3 and a molecular weight of 491.76 g/mol. Its IUPAC name is methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID111882796
Molecular FormulaC18H23ClIN3O3
Molecular Weight491.76 g/mol
Exact Mass491.05
IUPAC Namemethyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESC/N=C(/NCCc1ccccc1Cl)NCc1cc(C(=O)OC)c(C)o1.I
InChIInChI=1S/C18H22ClN3O3.HI/c1-12-15(17(23)24-3)10-14(25-12)11-22-18(20-2)21-9-8-13-6-4-5-7-16(13)19;/h4-7,10H,8-9,11H2,1-3H3,(H2,20,21,22);1H
InChIKeyFOINNXJFGGNQQU-UHFFFAOYSA-N
XLogP3.55
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
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 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111340913
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111882516
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 2-methyl-5-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 111124962
methyl 5-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111607224
methyl 2-methyl-5-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111394653
methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111652252
methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111583603
methyl 2-methyl-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111378015
methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111279141

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111882796) is methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is C/N=C(/NCCc1ccccc1Cl)NCc1cc(C(=O)OC)c(C)o1.I.
What is the InChIKey of methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is FOINNXJFGGNQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3.HI/c1-12-15(17(23)24-3)10-14(25-12)11-22-18(20-2)21-9-8-13-6-4-5-7-16(13)19;/h4-7,10H,8-9,11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 491.76 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111882796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).