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

C17H30N4O — CID 111222219

IUPAC2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCCCOCC
InChIInChI=1S/C17H30N4O/c1-5-18-17(19-11-8-12-22-6-2)20-14-15-9-7-10-16(13-15)21(3)4/h7,9-10,13H,5-6,8,11-12,14H2,1-4H3,(H2,18,19,20)
InChIKeyQTYGPZDVYQIDKJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.23
Rot. Bonds9

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

2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111222219) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111222219
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCCCOCC
InChIInChI=1S/C17H30N4O/c1-5-18-17(19-11-8-12-22-6-2)20-14-15-9-7-10-16(13-15)21(3)4/h7,9-10,13H,5-6,8,11-12,14H2,1-4H3,(H2,18,19,20)
InChIKeyQTYGPZDVYQIDKJ-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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-(3-ethoxypropyl)-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-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946171
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111225671
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111221751
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
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651001
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896807
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946139

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (CID 111222219) is 2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\Cc1cccc(N(C)C)c1)NCCCOCC.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is QTYGPZDVYQIDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-5-18-17(19-11-8-12-22-6-2)20-14-15-9-7-10-16(13-15)21(3)4/h7,9-10,13H,5-6,8,11-12,14H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 306.45 g/mol, XLogP of 2.23, 9 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-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111222219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).