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

C17H22ClIN4O — CID 111358229

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1cccnc1OC.I
InChIInChI=1S/C17H21ClN4O.HI/c1-19-17(21-10-8-13-5-3-7-15(18)11-13)22-12-14-6-4-9-20-16(14)23-2;/h3-7,9,11H,8,10,12H2,1-2H3,(H2,19,21,22);1H
InChIKeyNHYKDZCFHAVXMP-UHFFFAOYSA-N
MW460.75 g/mol
LogP3.27
Rot. Bonds6

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

1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111358229) has the molecular formula C17H22ClIN4O and a molecular weight of 460.75 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111358229
Molecular FormulaC17H22ClIN4O
Molecular Weight460.75 g/mol
Exact Mass460.05
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1cccnc1OC.I
InChIInChI=1S/C17H21ClN4O.HI/c1-19-17(21-10-8-13-5-3-7-15(18)11-13)22-12-14-6-4-9-20-16(14)23-2;/h3-7,9,11H,8,10,12H2,1-2H3,(H2,19,21,22);1H
InChIKeyNHYKDZCFHAVXMP-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-[2-(3-chlorophenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111357558
1-[2-(4-methoxyphenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111169185
1-butyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111149479
1-[2-(3-chlorophenyl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111357844
1-[2-(3-fluorophenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111394835
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176633
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708690
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111170124
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360086
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111340282
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111358229) is 1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCc1cccnc1OC.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NHYKDZCFHAVXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O.HI/c1-19-17(21-10-8-13-5-3-7-15(18)11-13)22-12-14-6-4-9-20-16(14)23-2;/h3-7,9,11H,8,10,12H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-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-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111358229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).