5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

C15H18ClIN4O2 — CID 111908196

IUPAC5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)o1)NCc1ccccc1Cl.I
InChIInChI=1S/C15H17ClN4O2.HI/c1-18-15(19-8-10-4-2-3-5-12(10)16)20-9-11-6-7-13(22-11)14(17)21;/h2-7H,8-9H2,1H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyUACCXFLLRNQSET-UHFFFAOYSA-N
MW448.69 g/mol
LogP2.52
Rot. Bonds5

About 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (PubChem CID 111908196) has the molecular formula C15H18ClIN4O2 and a molecular weight of 448.69 g/mol. Its IUPAC name is 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
PubChem CID111908196
Molecular FormulaC15H18ClIN4O2
Molecular Weight448.69 g/mol
Exact Mass448.02
IUPAC Name5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)o1)NCc1ccccc1Cl.I
InChIInChI=1S/C15H17ClN4O2.HI/c1-18-15(19-8-10-4-2-3-5-12(10)16)20-9-11-6-7-13(22-11)14(17)21;/h2-7H,8-9H2,1H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyUACCXFLLRNQSET-UHFFFAOYSA-N
XLogP2.52
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.69
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

5-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908138
5-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908145
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111174467
5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908330
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111174405
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
5-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908477
5-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908382
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183

Frequently Asked Questions

What is the IUPAC name of 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (CID 111908196) is 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCc1ccc(C(N)=O)o1)NCc1ccccc1Cl.I.
What is the InChIKey of 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The InChIKey is UACCXFLLRNQSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2.HI/c1-18-15(19-8-10-4-2-3-5-12(10)16)20-9-11-6-7-13(22-11)14(17)21;/h2-7H,8-9H2,1H3,(H2,17,21)(H2,18,19,20);1H.
What are the key properties of 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide has a molecular weight of 448.69 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111908196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).