1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide

C18H25ClIN5 — CID 111293586

IUPAC1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1N(C)C)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C18H24ClN5.HI/c1-20-18(24(4)13-14-7-9-16(19)10-8-14)22-12-15-6-5-11-21-17(15)23(2)3;/h5-11H,12-13H2,1-4H3,(H,20,22);1H
InChIKeyVBNWJIJKUNGUEX-UHFFFAOYSA-N
MW473.79 g/mol
LogP3.63
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111293586) has the molecular formula C18H25ClIN5 and a molecular weight of 473.79 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111293586
Molecular FormulaC18H25ClIN5
Molecular Weight473.79 g/mol
Exact Mass473.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1N(C)C)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C18H24ClN5.HI/c1-20-18(24(4)13-14-7-9-16(19)10-8-14)22-12-15-6-5-11-21-17(15)23(2)3;/h5-11H,12-13H2,1-4H3,(H,20,22);1H
InChIKeyVBNWJIJKUNGUEX-UHFFFAOYSA-N
XLogP3.63
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 119132066
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274762
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294464
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111293499
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111293359
1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 110950380
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111294199
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119131565
1-benzyl-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110950565
1-tert-butyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110964708
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111299306
1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111295089

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111293586) is 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1cccnc1N(C)C)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is VBNWJIJKUNGUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5.HI/c1-20-18(24(4)13-14-7-9-16(19)10-8-14)22-12-15-6-5-11-21-17(15)23(2)3;/h5-11H,12-13H2,1-4H3,(H,20,22);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 473.79 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111293586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).