1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine

C17H30N4O — CID 111793950

IUPAC1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(N(C)C)cc1C
InChIInChI=1S/C17H30N4O/c1-6-22-11-7-10-19-17(18-3)20-13-15-8-9-16(21(4)5)12-14(15)2/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,18,19,20)
InChIKeyLGXHFJDAAOUTQP-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.15
Rot. Bonds8

About 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111793950) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111793950
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(N(C)C)cc1C
InChIInChI=1S/C17H30N4O/c1-6-22-11-7-10-19-17(18-3)20-13-15-8-9-16(21(4)5)12-14(15)2/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,18,19,20)
InChIKeyLGXHFJDAAOUTQP-UHFFFAOYSA-N
XLogP2.15
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.15
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'}

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Related Compounds

1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224923
1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111790113
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111797249
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790732
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787317
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111793206
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111222244
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246643
1-[(4-bromo-2-methylphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111779346
1-[3-(dimethylamino)propyl]-3-[(4-methoxy-2-methylphenyl)methyl]-2-methylguanidine
CID 75496476
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246642

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine (CID 111793950) is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCc1ccc(N(C)C)cc1C.
What is the InChIKey of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is LGXHFJDAAOUTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-6-22-11-7-10-19-17(18-3)20-13-15-8-9-16(21(4)5)12-14(15)2/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 306.45 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111793950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).