2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine

C17H30N4O — CID 111276717

IUPAC2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCN(C)C)NCCOc1ccc(C)cc1
InChIInChI=1S/C17H30N4O/c1-5-18-17(19-11-6-13-21(3)4)20-12-14-22-16-9-7-15(2)8-10-16/h7-10H,5-6,11-14H2,1-4H3,(H2,18,19,20)
InChIKeyMSAZLEOXWTWJCF-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.88
Rot. Bonds9

About 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine

2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111276717) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111276717
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCN(C)C)NCCOc1ccc(C)cc1
InChIInChI=1S/C17H30N4O/c1-5-18-17(19-11-6-13-21(3)4)20-12-14-22-16-9-7-15(2)8-10-16/h7-10H,5-6,11-14H2,1-4H3,(H2,18,19,20)
InChIKeyMSAZLEOXWTWJCF-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide
CID 111276424
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
1-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005999
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277783
N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942170
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005993
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276864

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111276717) is 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine is CCN/C(=N\CCCN(C)C)NCCOc1ccc(C)cc1.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is MSAZLEOXWTWJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-5-18-17(19-11-6-13-21(3)4)20-12-14-22-16-9-7-15(2)8-10-16/h7-10H,5-6,11-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 306.45 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111276717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).