1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C18H25IN4O3 — CID 111083550

IUPAC1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCCn2ccccc2=O)cc1OC.I
InChIInChI=1S/C18H24N4O3.HI/c1-24-15-9-8-14(13-16(15)25-2)21-18(19)20-10-4-6-12-22-11-5-3-7-17(22)23;/h3,5,7-9,11,13H,4,6,10,12H2,1-2H3,(H3,19,20,21);1H
InChIKeyDMVOBXFYSFTDNF-UHFFFAOYSA-N
MW472.33 g/mol
LogP2.69
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111083550) has the molecular formula C18H25IN4O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111083550
Molecular FormulaC18H25IN4O3
Molecular Weight472.33 g/mol
Exact Mass472.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCCn2ccccc2=O)cc1OC.I
InChIInChI=1S/C18H24N4O3.HI/c1-24-15-9-8-14(13-16(15)25-2)21-18(19)20-10-4-6-12-22-11-5-3-7-17(22)23;/h3,5,7-9,11,13H,4,6,10,12H2,1-2H3,(H3,19,20,21);1H
InChIKeyDMVOBXFYSFTDNF-UHFFFAOYSA-N
XLogP2.69
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-oxo-1-pyridinyl)butyl]-1-(3-phenoxyphenyl)guanidine
CID 111599634
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
1-(3,4-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111059687
1-(3,4-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029939
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032850
1-(3-methylbutyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111083503
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111077608
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091659
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111083550) is 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCCn2ccccc2=O)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is DMVOBXFYSFTDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.HI/c1-24-15-9-8-14(13-16(15)25-2)21-18(19)20-10-4-6-12-22-11-5-3-7-17(22)23;/h3,5,7-9,11,13H,4,6,10,12H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 472.33 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111083550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).