1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide

C16H20ClIN4O2 — CID 120605979

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCn1cccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)c1=O.I
InChIInChI=1S/C16H19ClN4O2.HI/c1-3-21-8-4-5-11(15(21)22)10-19-16(18)20-12-6-7-14(23-2)13(17)9-12;/h4-9H,3,10H2,1-2H3,(H3,18,19,20);1H
InChIKeySESLOEHLGUUDIS-UHFFFAOYSA-N
MW462.72 g/mol
LogP3.08
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 120605979) has the molecular formula C16H20ClIN4O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID120605979
Molecular FormulaC16H20ClIN4O2
Molecular Weight462.72 g/mol
Exact Mass462.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCn1cccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)c1=O.I
InChIInChI=1S/C16H19ClN4O2.HI/c1-3-21-8-4-5-11(15(21)22)10-19-16(18)20-12-6-7-14(23-2)13(17)9-12;/h4-9H,3,10H2,1-2H3,(H3,18,19,20);1H
InChIKeySESLOEHLGUUDIS-UHFFFAOYSA-N
XLogP3.08
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.72
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 120606012
1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053502
2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]-1-(3-methylphenyl)guanidine
CID 120605998
1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine
CID 120605996
1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036325
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063369
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050768
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810166
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide (CID 120605979) is 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide is CCn1cccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)c1=O.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is SESLOEHLGUUDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2.HI/c1-3-21-8-4-5-11(15(21)22)10-19-16(18)20-12-6-7-14(23-2)13(17)9-12;/h4-9H,3,10H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 462.72 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120605979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).