1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

C16H19Cl2IN4 — CID 111802421

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCc1cccnc1C/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H18Cl2N4.HI/c1-10-4-3-7-20-15(10)9-21-16(19)22-11(2)13-6-5-12(17)8-14(13)18;/h3-8,11H,9H2,1-2H3,(H3,19,21,22);1H
InChIKeyDJUQJQSOOMWASU-UHFFFAOYSA-N
MW465.17 g/mol
LogP4.48
Rot. Bonds4

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111802421) has the molecular formula C16H19Cl2IN4 and a molecular weight of 465.17 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111802421
Molecular FormulaC16H19Cl2IN4
Molecular Weight465.17 g/mol
Exact Mass464.00
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCc1cccnc1C/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H18Cl2N4.HI/c1-10-4-3-7-20-15(10)9-21-16(19)22-11(2)13-6-5-12(17)8-14(13)18;/h3-8,11H,9H2,1-2H3,(H3,19,21,22);1H
InChIKeyDJUQJQSOOMWASU-UHFFFAOYSA-N
XLogP4.48
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.17
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100780
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913701
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]guanidine
CID 111055923
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802911
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111817516
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062162

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 111802421) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is Cc1cccnc1C/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is DJUQJQSOOMWASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4.HI/c1-10-4-3-7-20-15(10)9-21-16(19)22-11(2)13-6-5-12(17)8-14(13)18;/h3-8,11H,9H2,1-2H3,(H3,19,21,22);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 465.17 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111802421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).