2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide

C17H31IN4 — CID 111600325

IUPAC2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C17H30N4.HI/c1-5-21(6-2)17(18)19-13-12-15(3)20(4)14-16-10-8-7-9-11-16;/h7-11,15H,5-6,12-14H2,1-4H3,(H2,18,19);1H
InChIKeyXVPLGFDBHRJMCP-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.17
Rot. Bonds8

About 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide

2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111600325) has the molecular formula C17H31IN4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111600325
Molecular FormulaC17H31IN4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C17H30N4.HI/c1-5-21(6-2)17(18)19-13-12-15(3)20(4)14-16-10-8-7-9-11-16;/h7-11,15H,5-6,12-14H2,1-4H3,(H2,18,19);1H
InChIKeyXVPLGFDBHRJMCP-UHFFFAOYSA-N
XLogP3.17
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide
CID 111549332
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide
CID 111035010
N'-[3-[benzyl(methyl)amino]butyl]piperidine-1-carboximidamide
CID 111600364
2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
CID 111600358
2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111600359
2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine
CID 111600356
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136926221
N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide (CID 111600325) is 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CCC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is XVPLGFDBHRJMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.HI/c1-5-21(6-2)17(18)19-13-12-15(3)20(4)14-16-10-8-7-9-11-16;/h7-11,15H,5-6,12-14H2,1-4H3,(H2,18,19);1H.
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide?
2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 418.37 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111600325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).