1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C17H22ClIN4O — CID 111197035

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCc1cccc(OC)n1.I
InChIInChI=1S/C17H21ClN4O.HI/c1-19-17(20-11-10-13-6-8-14(18)9-7-13)21-12-15-4-3-5-16(22-15)23-2;/h3-9H,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyWLTBLEXSYJXZSX-UHFFFAOYSA-N
MW460.75 g/mol
LogP3.27
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111197035) has the molecular formula C17H22ClIN4O and a molecular weight of 460.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111197035
Molecular FormulaC17H22ClIN4O
Molecular Weight460.75 g/mol
Exact Mass460.05
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCc1cccc(OC)n1.I
InChIInChI=1S/C17H21ClN4O.HI/c1-19-17(20-11-10-13-6-8-14(18)9-7-13)21-12-15-4-3-5-16(22-15)23-2;/h3-9H,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyWLTBLEXSYJXZSX-UHFFFAOYSA-N
XLogP3.27
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.75
LogP ≤ 53.27
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-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227678
1-[2-(2-methoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111340690
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111169834
1-[(4-fluorophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111232770
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345994
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553910
1-hexyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
CID 111162173
1-[(6-methoxy-2-pyridinyl)methyl]-2,3-dimethylguanidine
CID 110916980
1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111132156
1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111240246
1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
CID 111389574
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969434

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111197035) is 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(Cl)cc1)NCc1cccc(OC)n1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WLTBLEXSYJXZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O.HI/c1-19-17(20-11-10-13-6-8-14(18)9-7-13)21-12-15-4-3-5-16(22-15)23-2;/h3-9H,10-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 460.75 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111197035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).