1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide

C17H30ClIN4 — CID 111358195

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCC(C)(C)CN(C)C.I
InChIInChI=1S/C17H29ClN4.HI/c1-17(2,13-22(4)5)12-21-16(19-3)20-10-9-14-7-6-8-15(18)11-14;/h6-8,11H,9-10,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyOOURJOHXZIHGLE-UHFFFAOYSA-N
MW452.81 g/mol
LogP3.25
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111358195) has the molecular formula C17H30ClIN4 and a molecular weight of 452.81 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111358195
Molecular FormulaC17H30ClIN4
Molecular Weight452.81 g/mol
Exact Mass452.12
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCC(C)(C)CN(C)C.I
InChIInChI=1S/C17H29ClN4.HI/c1-17(2,13-22(4)5)12-21-16(19-3)20-10-9-14-7-6-8-15(18)11-14;/h6-8,11H,9-10,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyOOURJOHXZIHGLE-UHFFFAOYSA-N
XLogP3.25
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.81
LogP ≤ 53.25
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-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111357728
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200143
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111380250
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230733
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111358686
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111176819
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110982259
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide (CID 111358195) is 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cccc(Cl)c1)NCC(C)(C)CN(C)C.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is OOURJOHXZIHGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4.HI/c1-17(2,13-22(4)5)12-21-16(19-3)20-10-9-14-7-6-8-15(18)11-14;/h6-8,11H,9-10,12-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 452.81 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111358195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).