1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide

C16H28ClIN4 — CID 111196363

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C16H27ClN4.HI/c1-4-18-16(19-11-5-13-21(2)3)20-12-10-14-6-8-15(17)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyDIXRYOYIZQPTPM-UHFFFAOYSA-N
MW438.79 g/mol
LogP3.01
Rot. Bonds8

About 1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111196363) has the molecular formula C16H28ClIN4 and a molecular weight of 438.79 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111196363
Molecular FormulaC16H28ClIN4
Molecular Weight438.79 g/mol
Exact Mass438.10
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C16H27ClN4.HI/c1-4-18-16(19-11-5-13-21(2)3)20-12-10-14-6-8-15(17)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyDIXRYOYIZQPTPM-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 ≤ 500438.79
LogP ≤ 53.01
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

2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135292
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111196653
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652526
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279
ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111197049
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
1-(2-aminoethyl)-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 162471610
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111196350
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111394956
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 111197354

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide (CID 111196363) is 1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCN(C)C)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is DIXRYOYIZQPTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4.HI/c1-4-18-16(19-11-5-13-21(2)3)20-12-10-14-6-8-15(17)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 438.79 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-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111196363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).