1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C20H35IN4O — CID 111719045

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCO1)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H34N4O.HI/c1-17(24(3)16-18-8-5-4-6-9-18)11-13-22-20(21-2)23-14-12-19-10-7-15-25-19;/h4-6,8-9,17,19H,7,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyZNSYIXZVNBLKMN-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.25
Rot. Bonds9

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111719045) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111719045
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCO1)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H34N4O.HI/c1-17(24(3)16-18-8-5-4-6-9-18)11-13-22-20(21-2)23-14-12-19-10-7-15-25-19;/h4-6,8-9,17,19H,7,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyZNSYIXZVNBLKMN-UHFFFAOYSA-N
XLogP3.25
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139834
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111719476
1-[3-[benzyl(methyl)amino]butyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111719613
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139835
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111719045) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCC1CCCO1)NCCC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ZNSYIXZVNBLKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-17(24(3)16-18-8-5-4-6-9-18)11-13-22-20(21-2)23-14-12-19-10-7-15-25-19;/h4-6,8-9,17,19H,7,10-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.25, 9 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-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111719045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).