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

C24H29IN4O2 — CID 111181928

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(Cn2ccccc2=O)cc1.I
InChIInChI=1S/C24H28N4O2.HI/c1-3-25-24(27-17-20-11-13-22(30-2)14-12-20)26-16-19-7-9-21(10-8-19)18-28-15-5-4-6-23(28)29;/h4-15H,3,16-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyPNLPBFHBIYJNTK-UHFFFAOYSA-N
MW532.43 g/mol
LogP3.78
Rot. Bonds8

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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111181928) has the molecular formula C24H29IN4O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111181928
Molecular FormulaC24H29IN4O2
Molecular Weight532.43 g/mol
Exact Mass532.13
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(Cn2ccccc2=O)cc1.I
InChIInChI=1S/C24H28N4O2.HI/c1-3-25-24(27-17-20-11-13-22(30-2)14-12-20)26-16-19-7-9-21(10-8-19)18-28-15-5-4-6-23(28)29;/h4-15H,3,16-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyPNLPBFHBIYJNTK-UHFFFAOYSA-N
XLogP3.78
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 53.78
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

1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111957528
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111605378
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-butyl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111150075
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967727
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111277273
1-butan-2-yl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110943175
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013289
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111214429
1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111705879
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111181928) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(Cn2ccccc2=O)cc1.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PNLPBFHBIYJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.HI/c1-3-25-24(27-17-20-11-13-22(30-2)14-12-20)26-16-19-7-9-21(10-8-19)18-28-15-5-4-6-23(28)29;/h4-15H,3,16-18H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111181928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).