N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C18H21Cl3IN5O2 — CID 109464429

IUPACN-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C18H20Cl3N5O2.HI/c1-22-18(25-6-5-24-17(27)12-3-2-4-23-11-12)26-7-8-28-16-14(20)9-13(19)10-15(16)21;/h2-4,9-11H,5-8H2,1H3,(H,24,27)(H2,22,25,26);1H
InChIKeyVIBFWYWKMKEFBU-UHFFFAOYSA-N
MW572.66 g/mol
LogP3.63
Rot. Bonds8

About N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 109464429) has the molecular formula C18H21Cl3IN5O2 and a molecular weight of 572.66 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID109464429
Molecular FormulaC18H21Cl3IN5O2
Molecular Weight572.66 g/mol
Exact Mass570.98
IUPAC NameN-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C18H20Cl3N5O2.HI/c1-22-18(25-6-5-24-17(27)12-3-2-4-23-11-12)26-7-8-28-16-14(20)9-13(19)10-15(16)21;/h2-4,9-11H,5-8H2,1H3,(H,24,27)(H2,22,25,26);1H
InChIKeyVIBFWYWKMKEFBU-UHFFFAOYSA-N
XLogP3.63
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide with MolForge

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Related Compounds

N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111358435
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111649123
N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 109464279
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464291
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
CID 109464366
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111627713
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464450
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111891665

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 109464429) is N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccnc1)NCCOc1c(Cl)cc(Cl)cc1Cl.I.
What is the InChIKey of N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is VIBFWYWKMKEFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl3N5O2.HI/c1-22-18(25-6-5-24-17(27)12-3-2-4-23-11-12)26-7-8-28-16-14(20)9-13(19)10-15(16)21;/h2-4,9-11H,5-8H2,1H3,(H,24,27)(H2,22,25,26);1H.
What are the key properties of N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 572.66 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 109464429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).