1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

C21H39IN4O — CID 111719691

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H38N4O.HI/c1-5-22-21(23-15-10-11-17-26-6-2)24-16-14-19(3)25(4)18-20-12-8-7-9-13-20;/h7-9,12-13,19H,5-6,10-11,14-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyZFUBALWWVPOKRE-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.89
Rot. Bonds13

About 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111719691) has the molecular formula C21H39IN4O and a molecular weight of 490.47 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
PubChem CID111719691
Molecular FormulaC21H39IN4O
Molecular Weight490.47 g/mol
Exact Mass490.22
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H38N4O.HI/c1-5-22-21(23-15-10-11-17-26-6-2)24-16-14-19(3)25(4)18-20-12-8-7-9-13-20;/h7-9,12-13,19H,5-6,10-11,14-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyZFUBALWWVPOKRE-UHFFFAOYSA-N
XLogP3.89
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111719421
2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945502
1-[3-[benzyl(methyl)amino]propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223998
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111224268
N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719896
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977551
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111719617

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (CID 111719691) is 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCCOCC)NCCC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is ZFUBALWWVPOKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O.HI/c1-5-22-21(23-15-10-11-17-26-6-2)24-16-14-19(3)25(4)18-20-12-8-7-9-13-20;/h7-9,12-13,19H,5-6,10-11,14-18H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 490.47 g/mol, XLogP of 3.89, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111719691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).