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

C17H31IN4O — CID 111790453

IUPAC2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1C)NCCCOC.I
InChIInChI=1S/C17H30N4O.HI/c1-6-18-17(19-10-7-11-22-5)20-13-15-8-9-16(21(3)4)12-14(15)2;/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,18,19,20);1H
InChIKeyYXYWJAFRLONNPU-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.77
Rot. Bonds8

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

2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111790453) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID111790453
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1C)NCCCOC.I
InChIInChI=1S/C17H30N4O.HI/c1-6-18-17(19-10-7-11-22-5)20-13-15-8-9-16(21(3)4)12-14(15)2;/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,18,19,20);1H
InChIKeyYXYWJAFRLONNPU-UHFFFAOYSA-N
XLogP2.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111790405
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360950
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973738
1-ethyl-3-(3-methoxypropyl)-2-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 110973437
2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111782670
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976752
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651001
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111776715
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (CID 111790453) is 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(C)C)cc1C)NCCCOC.I.
What is the InChIKey of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is YXYWJAFRLONNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-6-18-17(19-10-7-11-22-5)20-13-15-8-9-16(21(3)4)12-14(15)2;/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111790453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).