1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide

C20H37IN4 — CID 111648983

IUPAC1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N\C)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C20H36N4.HI/c1-6-24(7-2)13-9-8-11-22-20(21-5)23-12-10-19-15-17(3)14-18(4)16-19;/h14-16H,6-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyDZBHHUHNADROAO-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.75
Rot. Bonds10

About 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111648983) has the molecular formula C20H37IN4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111648983
Molecular FormulaC20H37IN4
Molecular Weight460.45 g/mol
Exact Mass460.21
IUPAC Name1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N\C)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C20H36N4.HI/c1-6-24(7-2)13-9-8-11-22-20(21-5)23-12-10-19-15-17(3)14-18(4)16-19;/h14-16H,6-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyDZBHHUHNADROAO-UHFFFAOYSA-N
XLogP3.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(dimethylamino)propyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111649259
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
1-[4-(diethylamino)butyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589021
1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111357830
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111648666
1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)butyl]-2-methylguanidine;hydroiodide
CID 111130725
3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111649079
1-[4-(diethylamino)butyl]-2,3-dimethylguanidine
CID 110917279
1-[4-(diethylamino)butyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178109
1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627203
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111648983) is 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCCN/C(=N\C)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is DZBHHUHNADROAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4.HI/c1-6-24(7-2)13-9-8-11-22-20(21-5)23-12-10-19-15-17(3)14-18(4)16-19;/h14-16H,6-13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 460.45 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111648983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).