3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C16H28IN5 — CID 109497476

IUPAC3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C16H27N5.HI/c1-6-7-8-11-21(5)16(17-2)19-13-14-9-10-18-15(12-14)20(3)4;/h6,9-10,12H,1,7-8,11,13H2,2-5H3,(H,17,19);1H
InChIKeyZJFCQAOWUPPWLH-UHFFFAOYSA-N
MW417.34 g/mol
LogP2.74
Rot. Bonds7

About 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497476) has the molecular formula C16H28IN5 and a molecular weight of 417.34 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497476
Molecular FormulaC16H28IN5
Molecular Weight417.34 g/mol
Exact Mass417.14
IUPAC Name3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C16H27N5.HI/c1-6-7-8-11-21(5)16(17-2)19-13-14-9-10-18-15(12-14)20(3)4;/h6,9-10,12H,1,7-8,11,13H2,2-5H3,(H,17,19);1H
InChIKeyZJFCQAOWUPPWLH-UHFFFAOYSA-N
XLogP2.74
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109499481
1,2-dimethyl-1-pent-4-enyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109497734
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109497928
1-hept-6-enyl-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109484528
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307553
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 109497830
1,2-dimethyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-1-pent-4-enylguanidine
CID 109498766
3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497716

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109497476) is 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1ccnc(N(C)C)c1.I.
What is the InChIKey of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is ZJFCQAOWUPPWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5.HI/c1-6-7-8-11-21(5)16(17-2)19-13-14-9-10-18-15(12-14)20(3)4;/h6,9-10,12H,1,7-8,11,13H2,2-5H3,(H,17,19);1H.
What are the key properties of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).