1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C17H24Cl2IN5 — CID 111068881

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCc1nn(C)c(C)c1CC/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H23Cl2N5.HI/c1-10(15-6-5-13(18)9-16(15)19)22-17(20)21-8-7-14-11(2)23-24(4)12(14)3;/h5-6,9-10H,7-8H2,1-4H3,(H3,20,21,22);1H
InChIKeyYKFBYOGEADIWAE-UHFFFAOYSA-N
MW496.22 g/mol
LogP4.17
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111068881) has the molecular formula C17H24Cl2IN5 and a molecular weight of 496.22 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111068881
Molecular FormulaC17H24Cl2IN5
Molecular Weight496.22 g/mol
Exact Mass495.05
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCc1nn(C)c(C)c1CC/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H23Cl2N5.HI/c1-10(15-6-5-13(18)9-16(15)19)22-17(20)21-8-7-14-11(2)23-24(4)12(14)3;/h5-6,9-10H,7-8H2,1-4H3,(H3,20,21,22);1H
InChIKeyYKFBYOGEADIWAE-UHFFFAOYSA-N
XLogP4.17
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.22
LogP ≤ 54.17
H-Bond Donors ≤ 52
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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111068882
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473372
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111041357
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039217
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-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
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-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111068881) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is Cc1nn(C)c(C)c1CC/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is YKFBYOGEADIWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N5.HI/c1-10(15-6-5-13(18)9-16(15)19)22-17(20)21-8-7-14-11(2)23-24(4)12(14)3;/h5-6,9-10H,7-8H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 496.22 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111068881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).