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

C16H29IN4O — CID 110966123

IUPAC1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NC(C)(C)C.I
InChIInChI=1S/C16H28N4O.HI/c1-13-9-8-10-14(21)20(13)12-7-6-11-18-15(17-5)19-16(2,3)4;/h8-10H,6-7,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyIOFQIAHOELEPLK-UHFFFAOYSA-N
MW420.34 g/mol
LogP2.52
Rot. Bonds5

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

1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 110966123) has the molecular formula C16H29IN4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID110966123
Molecular FormulaC16H29IN4O
Molecular Weight420.34 g/mol
Exact Mass420.14
IUPAC Name1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NC(C)(C)C.I
InChIInChI=1S/C16H28N4O.HI/c1-13-9-8-10-14(21)20(13)12-7-6-11-18-15(17-5)19-16(2,3)4;/h8-10H,6-7,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyIOFQIAHOELEPLK-UHFFFAOYSA-N
XLogP2.52
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 52.52
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-(cyclopropylmethyl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111870068
1-tert-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966125
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321295
2-methyl-1-(2-methylcyclopropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111963391
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111174557
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111233133
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111390870
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111266631
1-[4-(tert-butylamino)butyl]-6-methylpyridin-2-one
CID 62566203
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614766
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111251332
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525147

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 110966123) is 1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCn1c(C)cccc1=O)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is IOFQIAHOELEPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.HI/c1-13-9-8-10-14(21)20(13)12-7-6-11-18-15(17-5)19-16(2,3)4;/h8-10H,6-7,11-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110966123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).