2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide

C16H30IN5 — CID 111048911

IUPAC2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN(CC)c1ccc(C/N=C(\N)NCCC(C)C)cn1.I
InChIInChI=1S/C16H29N5.HI/c1-5-21(6-2)15-8-7-14(11-19-15)12-20-16(17)18-10-9-13(3)4;/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H3,17,18,20);1H
InChIKeyJRYRFHYAKCSIHS-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.00
Rot. Bonds8

About 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111048911) has the molecular formula C16H30IN5 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111048911
Molecular FormulaC16H30IN5
Molecular Weight419.36 g/mol
Exact Mass419.15
IUPAC Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN(CC)c1ccc(C/N=C(\N)NCCC(C)C)cn1.I
InChIInChI=1S/C16H29N5.HI/c1-5-21(6-2)15-8-7-14(11-19-15)12-20-16(17)18-10-9-13(3)4;/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H3,17,18,20);1H
InChIKeyJRYRFHYAKCSIHS-UHFFFAOYSA-N
XLogP3.00
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine
CID 111048912
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111048921
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598404
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-propylguanidine
CID 111228303
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040919
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111100906
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
1-(3-methylbutyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079838
1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111078272
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111048911) is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is CCN(CC)c1ccc(C/N=C(\N)NCCC(C)C)cn1.I.
What is the InChIKey of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is JRYRFHYAKCSIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5.HI/c1-5-21(6-2)15-8-7-14(11-19-15)12-20-16(17)18-10-9-13(3)4;/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H3,17,18,20);1H.
What are the key properties of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 419.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111048911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).