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

C20H37IN4O — CID 111945502

IUPAC2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)Cc1ccccc1)NCCCCOCC.I
InChIInChI=1S/C20H36N4O.HI/c1-4-21-20(22-14-9-10-17-25-5-2)23-15-11-16-24(3)18-19-12-7-6-8-13-19;/h6-8,12-13H,4-5,9-11,14-18H2,1-3H3,(H2,21,22,23);1H
InChIKeyQFQGLDJOKLOCJA-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.50
Rot. Bonds13

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

2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111945502) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
PubChem CID111945502
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)Cc1ccccc1)NCCCCOCC.I
InChIInChI=1S/C20H36N4O.HI/c1-4-21-20(22-14-9-10-17-25-5-2)23-15-11-16-24(3)18-19-12-7-6-8-13-19;/h6-8,12-13H,4-5,9-11,14-18H2,1-3H3,(H2,21,22,23);1H
InChIKeyQFQGLDJOKLOCJA-UHFFFAOYSA-N
XLogP3.50
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.50
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]propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223998
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942282
1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944914
N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111224268
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345115
1-[3-[benzyl(methyl)amino]propyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896924
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645862
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127142
N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111401584

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (CID 111945502) is 2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCN(C)Cc1ccccc1)NCCCCOCC.I.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is QFQGLDJOKLOCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-4-21-20(22-14-9-10-17-25-5-2)23-15-11-16-24(3)18-19-12-7-6-8-13-19;/h6-8,12-13H,4-5,9-11,14-18H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.50, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111945502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).