1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C22H38N4O2 — CID 111645862

IUPAC1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C22H38N4O2/c1-3-23-22(25-13-8-15-27-18-21-11-16-28-19-21)24-12-7-14-26(2)17-20-9-5-4-6-10-20/h4-6,9-10,21H,3,7-8,11-19H2,1-2H3,(H2,23,24,25)
InChIKeyZNZHKVSJHZRZCQ-UHFFFAOYSA-N
MW390.57 g/mol
LogP2.51
Rot. Bonds13

About 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645862) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645862
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C22H38N4O2/c1-3-23-22(25-13-8-15-27-18-21-11-16-28-19-21)24-12-7-14-26(2)17-20-9-5-4-6-10-20/h4-6,9-10,21H,3,7-8,11-19H2,1-2H3,(H2,23,24,25)
InChIKeyZNZHKVSJHZRZCQ-UHFFFAOYSA-N
XLogP2.51
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine 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

1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647003
1-[3-[benzyl(methyl)amino]propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223998
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646773
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111646771
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647687
2-[benzyl(methyl)amino]-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]acetamide
CID 95635358
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648104
2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945502
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111646364
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111647744

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645862) is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCOC1)NCCCN(C)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is ZNZHKVSJHZRZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-3-23-22(25-13-8-15-27-18-21-11-16-28-19-21)24-12-7-14-26(2)17-20-9-5-4-6-10-20/h4-6,9-10,21H,3,7-8,11-19H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 390.57 g/mol, XLogP of 2.51, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).