1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C17H31IN4 — CID 111783177

IUPAC1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)CCN/C(=N\C)NCc1ccc(C)cc1.I
InChIInChI=1S/C17H30N4.HI/c1-5-6-12-21(4)13-11-19-17(18-3)20-14-16-9-7-15(2)8-10-16;/h7-10H,5-6,11-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyPOFRRFQYTAGGBT-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.01
Rot. Bonds8

About 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111783177) has the molecular formula C17H31IN4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111783177
Molecular FormulaC17H31IN4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)CCN/C(=N\C)NCc1ccc(C)cc1.I
InChIInChI=1S/C17H30N4.HI/c1-5-6-12-21(4)13-11-19-17(18-3)20-14-16-9-7-15(2)8-10-16;/h7-10H,5-6,11-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyPOFRRFQYTAGGBT-UHFFFAOYSA-N
XLogP3.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.01
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

1-[2-[butyl(methyl)amino]ethyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111780665
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781842
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243482
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243483
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245217
1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine
CID 111781324
1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111781588
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111783491
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078
ethyl 4-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111650977

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111783177) is 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCCCN(C)CCN/C(=N\C)NCc1ccc(C)cc1.I.
What is the InChIKey of 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is POFRRFQYTAGGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.HI/c1-5-6-12-21(4)13-11-19-17(18-3)20-14-16-9-7-15(2)8-10-16;/h7-10H,5-6,11-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 418.37 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111783177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).