1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H23Cl2IN4 — CID 110970738

IUPAC1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC(C)(C)c1c(Cl)cccc1Cl.I
InChIInChI=1S/C18H22Cl2N4.HI/c1-18(2,16-14(19)8-6-9-15(16)20)12-24-17(21-3)23-11-13-7-4-5-10-22-13;/h4-10H,11-12H2,1-3H3,(H2,21,23,24);1H
InChIKeyYJCGLWWFEBWRHX-UHFFFAOYSA-N
MW493.22 g/mol
LogP4.65
Rot. Bonds5

About 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110970738) has the molecular formula C18H23Cl2IN4 and a molecular weight of 493.22 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110970738
Molecular FormulaC18H23Cl2IN4
Molecular Weight493.22 g/mol
Exact Mass492.03
IUPAC Name1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC(C)(C)c1c(Cl)cccc1Cl.I
InChIInChI=1S/C18H22Cl2N4.HI/c1-18(2,16-14(19)8-6-9-15(16)20)12-24-17(21-3)23-11-13-7-4-5-10-22-13;/h4-10H,11-12H2,1-3H3,(H2,21,23,24);1H
InChIKeyYJCGLWWFEBWRHX-UHFFFAOYSA-N
XLogP4.65
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.22
LogP ≤ 54.65
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

2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970704
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968678
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111569107
1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955128
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969518
1-[2-(2-chlorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191984
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111547423
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111573862
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968299
1-amino-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 116510700
2-methyl-1-[(2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970324

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110970738) is 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCC(C)(C)c1c(Cl)cccc1Cl.I.
What is the InChIKey of 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is YJCGLWWFEBWRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4.HI/c1-18(2,16-14(19)8-6-9-15(16)20)12-24-17(21-3)23-11-13-7-4-5-10-22-13;/h4-10H,11-12H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 493.22 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110970738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).