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

C16H20ClIN4O2 — CID 111174405

IUPACN-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NCc1ccccc1Cl.I
InChIInChI=1S/C16H19ClN4O2.HI/c1-18-16(21-11-12-5-2-3-6-13(12)17)20-9-8-19-15(22)14-7-4-10-23-14;/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyZCCVGBZTWZVKCQ-UHFFFAOYSA-N
MW462.72 g/mol
LogP2.65
Rot. Bonds6

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

N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111174405) has the molecular formula C16H20ClIN4O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111174405
Molecular FormulaC16H20ClIN4O2
Molecular Weight462.72 g/mol
Exact Mass462.03
IUPAC NameN-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NCc1ccccc1Cl.I
InChIInChI=1S/C16H19ClN4O2.HI/c1-18-16(21-11-12-5-2-3-6-13(12)17)20-9-8-19-15(22)14-7-4-10-23-14;/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyZCCVGBZTWZVKCQ-UHFFFAOYSA-N
XLogP2.65
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.72
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111851377
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111173913
N-[2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111938416
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111225967
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111294509
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111874634
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109430166
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111356954

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111174405) is N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccco1)NCc1ccccc1Cl.I.
What is the InChIKey of N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is ZCCVGBZTWZVKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2.HI/c1-18-16(21-11-12-5-2-3-6-13(12)17)20-9-8-19-15(22)14-7-4-10-23-14;/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 462.72 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111174405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).