2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide

C21H39IN4O — CID 111718617

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCCC(OCC)C(C)C.I
InChIInChI=1S/C21H38N4O.HI/c1-7-22-21(23-14-13-20(17(3)4)26-8-2)24-15-18-11-9-10-12-19(18)16-25(5)6;/h9-12,17,20H,7-8,13-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyWMGOYDOWMUQOOX-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.87
Rot. Bonds11

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (PubChem CID 111718617) has the molecular formula C21H39IN4O and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
PubChem CID111718617
Molecular FormulaC21H39IN4O
Molecular Weight490.47 g/mol
Exact Mass490.22
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCCC(OCC)C(C)C.I
InChIInChI=1S/C21H38N4O.HI/c1-7-22-21(23-14-13-20(17(3)4)26-8-2)24-15-18-11-9-10-12-19(18)16-25(5)6;/h9-12,17,20H,7-8,13-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyWMGOYDOWMUQOOX-UHFFFAOYSA-N
XLogP3.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.87
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

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111717887
1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111717425
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111717360
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544312
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111717408
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111718879
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717913
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111718887
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235808
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (CID 111718617) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN(C)C)NCCC(OCC)C(C)C.I.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The InChIKey is WMGOYDOWMUQOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O.HI/c1-7-22-21(23-14-13-20(17(3)4)26-8-2)24-15-18-11-9-10-12-19(18)16-25(5)6;/h9-12,17,20H,7-8,13-16H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide has a molecular weight of 490.47 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111718617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).