1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

C21H31IN4O — CID 111901366

IUPAC1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCCn1c(C)cccc1=O.I
InChIInChI=1S/C21H30N4O.HI/c1-4-22-21(24-16-19-11-7-9-17(2)15-19)23-13-5-6-14-25-18(3)10-8-12-20(25)26;/h7-12,15H,4-6,13-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyMSMALKBMZOVXTQ-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.62
Rot. Bonds8

About 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111901366) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111901366
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCCn1c(C)cccc1=O.I
InChIInChI=1S/C21H30N4O.HI/c1-4-22-21(24-16-19-11-7-9-17(2)15-19)23-13-5-6-14-25-18(3)10-8-12-20(25)26;/h7-12,15H,4-6,13-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyMSMALKBMZOVXTQ-UHFFFAOYSA-N
XLogP3.62
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268477
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969833
1-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111150897
1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111901197
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111890258
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900289
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109418553
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111890259
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111899999
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582841

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111901366) is 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCCCCn1c(C)cccc1=O.I.
What is the InChIKey of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MSMALKBMZOVXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-4-22-21(24-16-19-11-7-9-17(2)15-19)23-13-5-6-14-25-18(3)10-8-12-20(25)26;/h7-12,15H,4-6,13-14,16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111901366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).