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

C19H27IN4 — CID 111549332

IUPAC2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide
SMILESCC(CC/N=C(\N)Nc1ccccc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H26N4.HI/c1-16(23(2)15-17-9-5-3-6-10-17)13-14-21-19(20)22-18-11-7-4-8-12-18;/h3-12,16H,13-15H2,1-2H3,(H3,20,21,22);1H
InChIKeyVVKMGLJRBNYYCW-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.94
Rot. Bonds7

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

2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide (PubChem CID 111549332) has the molecular formula C19H27IN4 and a molecular weight of 438.36 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide
PubChem CID111549332
Molecular FormulaC19H27IN4
Molecular Weight438.36 g/mol
Exact Mass438.13
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide
SMILESCC(CC/N=C(\N)Nc1ccccc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H26N4.HI/c1-16(23(2)15-17-9-5-3-6-10-17)13-14-21-19(20)22-18-11-7-4-8-12-18;/h3-12,16H,13-15H2,1-2H3,(H3,20,21,22);1H
InChIKeyVVKMGLJRBNYYCW-UHFFFAOYSA-N
XLogP3.94
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.94
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-(3-methylphenyl)guanidine
CID 111600356
2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
CID 111600358
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
CID 111600325
2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111600359
2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810325
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111118023
N'-[3-[benzyl(methyl)amino]butyl]piperidine-1-carboximidamide
CID 111600364
2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
CID 111456334
2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111810319
2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111810310
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide (CID 111549332) is 2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide is CC(CC/N=C(\N)Nc1ccccc1)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide?
The InChIKey is VVKMGLJRBNYYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4.HI/c1-16(23(2)15-17-9-5-3-6-10-17)13-14-21-19(20)22-18-11-7-4-8-12-18;/h3-12,16H,13-15H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide?
2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide has a molecular weight of 438.36 g/mol, XLogP of 3.94, 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-phenylguanidine;hydroiodide is sourced from PubChem (CID 111549332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).