2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

C15H28IN5O — CID 110973738

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCCOC.I
InChIInChI=1S/C15H27N5O.HI/c1-5-16-15(18-8-6-10-21-4)19-12-13-7-9-17-14(11-13)20(2)3;/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,18,19);1H
InChIKeyGKEMMIXLYODEFW-UHFFFAOYSA-N
MW421.33 g/mol
LogP1.86
Rot. Bonds8

About 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110973738) has the molecular formula C15H28IN5O and a molecular weight of 421.33 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110973738
Molecular FormulaC15H28IN5O
Molecular Weight421.33 g/mol
Exact Mass421.13
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCCOC.I
InChIInChI=1S/C15H27N5O.HI/c1-5-16-15(18-8-6-10-21-4)19-12-13-7-9-17-14(11-13)20(2)3;/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,18,19);1H
InChIKeyGKEMMIXLYODEFW-UHFFFAOYSA-N
XLogP1.86
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628140
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402729
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111237690
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135048
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111868897
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111649697
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111868898
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925104
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280729
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718886

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (CID 110973738) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCCCOC.I.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is GKEMMIXLYODEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O.HI/c1-5-16-15(18-8-6-10-21-4)19-12-13-7-9-17-14(11-13)20(2)3;/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,18,19);1H.
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 421.33 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110973738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).