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

C15H27IN4 — CID 111600361

IUPAC2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
SMILESCCN/C(N)=N/CCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C15H26N4.HI/c1-4-17-15(16)18-11-10-13(2)19(3)12-14-8-6-5-7-9-14;/h5-9,13H,4,10-12H2,1-3H3,(H3,16,17,18);1H
InChIKeyAPKBEVHGGLLEQU-UHFFFAOYSA-N
MW390.31 g/mol
LogP2.44
Rot. Bonds7

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

2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide (PubChem CID 111600361) has the molecular formula C15H27IN4 and a molecular weight of 390.31 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
PubChem CID111600361
Molecular FormulaC15H27IN4
Molecular Weight390.31 g/mol
Exact Mass390.13
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
SMILESCCN/C(N)=N/CCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C15H26N4.HI/c1-4-17-15(16)18-11-10-13(2)19(3)12-14-8-6-5-7-9-14;/h5-9,13H,4,10-12H2,1-3H3,(H3,16,17,18);1H
InChIKeyAPKBEVHGGLLEQU-UHFFFAOYSA-N
XLogP2.44
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111600359
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
CID 111600325
N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine
CID 111600356
2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
CID 111600358
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136926221
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881
N'-[3-[benzyl(methyl)amino]butyl]piperidine-1-carboximidamide
CID 111600364
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide (CID 111600361) is 2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide is CCN/C(N)=N/CCC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide?
The InChIKey is APKBEVHGGLLEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4.HI/c1-4-17-15(16)18-11-10-13(2)19(3)12-14-8-6-5-7-9-14;/h5-9,13H,4,10-12H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide?
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide has a molecular weight of 390.31 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide is sourced from PubChem (CID 111600361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).