1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine

C17H30N4O — CID 111224923

IUPAC1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H30N4O/c1-5-22-14-6-12-19-17(18-2)20-13-11-15-7-9-16(10-8-15)21(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,18,19,20)
InChIKeyBTZREXTVWUVQFG-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.89
Rot. Bonds9

About 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine

1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111224923) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111224923
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H30N4O/c1-5-22-14-6-12-19-17(18-2)20-13-11-15-7-9-16(10-8-15)21(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,18,19,20)
InChIKeyBTZREXTVWUVQFG-UHFFFAOYSA-N
XLogP1.89
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.89
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]-2-methyl-3-propylguanidine
CID 111228441
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976119
1-[2-(2-butoxyethoxy)ethyl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine
CID 111693096
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111196507
methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111793950
tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887074
1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111943966

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine (CID 111224923) is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is BTZREXTVWUVQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-5-22-14-6-12-19-17(18-2)20-13-11-15-7-9-16(10-8-15)21(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 306.45 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111224923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).