2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine

C18H32N4O — CID 111946171

IUPAC2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCCCCOCC
InChIInChI=1S/C18H32N4O/c1-5-19-18(20-12-7-8-13-23-6-2)21-15-16-10-9-11-17(14-16)22(3)4/h9-11,14H,5-8,12-13,15H2,1-4H3,(H2,19,20,21)
InChIKeyCIRQNMJAADDCNU-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.62
Rot. Bonds10

About 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine

2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111946171) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111946171
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC Name2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCCCCOCC
InChIInChI=1S/C18H32N4O/c1-5-19-18(20-12-7-8-13-23-6-2)21-15-16-10-9-11-17(14-16)22(3)4/h9-11,14H,5-8,12-13,15H2,1-4H3,(H2,19,20,21)
InChIKeyCIRQNMJAADDCNU-UHFFFAOYSA-N
XLogP2.62
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.62
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'}

Analyze 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222219
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111225671
1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111944362
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946139
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111221751
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine (CID 111946171) is 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\Cc1cccc(N(C)C)c1)NCCCCOCC.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is CIRQNMJAADDCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O/c1-5-19-18(20-12-7-8-13-23-6-2)21-15-16-10-9-11-17(14-16)22(3)4/h9-11,14H,5-8,12-13,15H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 320.48 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111946171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).