1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C17H22ClIN4O — CID 111131711

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ccc(Cl)cc2)ccn1.I
InChIInChI=1S/C17H21ClN4O.HI/c1-3-23-16-10-14(8-9-20-16)12-22-17(19-2)21-11-13-4-6-15(18)7-5-13;/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22);1H
InChIKeyOLHUHPCXHDSZLA-UHFFFAOYSA-N
MW460.75 g/mol
LogP3.62
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111131711) has the molecular formula C17H22ClIN4O and a molecular weight of 460.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111131711
Molecular FormulaC17H22ClIN4O
Molecular Weight460.75 g/mol
Exact Mass460.05
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ccc(Cl)cc2)ccn1.I
InChIInChI=1S/C17H21ClN4O.HI/c1-3-23-16-10-14(8-9-20-16)12-22-17(19-2)21-11-13-4-6-15(18)7-5-13;/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22);1H
InChIKeyOLHUHPCXHDSZLA-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111131126
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243711
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111131707
4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875348
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125868
1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607506
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941231
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967624
1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131759
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228262
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320189

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111131711) is 1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(=N/C)NCc2ccc(Cl)cc2)ccn1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OLHUHPCXHDSZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O.HI/c1-3-23-16-10-14(8-9-20-16)12-22-17(19-2)21-11-13-4-6-15(18)7-5-13;/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 460.75 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111131711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).