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

C17H30ClIN4O — CID 111680429

IUPAC2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCCN(C)C.I
InChIInChI=1S/C17H29ClN4O.HI/c1-5-19-17(20-11-6-12-22(3)4)21-13-14(2)23-16-9-7-15(18)8-10-16;/h7-10,14H,5-6,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyYXQQTYRROXBZAE-UHFFFAOYSA-N
MW468.81 g/mol
LogP3.23
Rot. Bonds9

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

2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111680429) has the molecular formula C17H30ClIN4O and a molecular weight of 468.81 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111680429
Molecular FormulaC17H30ClIN4O
Molecular Weight468.81 g/mol
Exact Mass468.12
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCCN(C)C.I
InChIInChI=1S/C17H29ClN4O.HI/c1-5-19-17(20-11-6-12-22(3)4)21-13-14(2)23-16-9-7-15(18)8-10-16;/h7-10,14H,5-6,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyYXQQTYRROXBZAE-UHFFFAOYSA-N
XLogP3.23
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.81
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686589
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111680787
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111680873
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511915
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111680719
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111513098
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111680720
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-propylguanidine
CID 111497477
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111684470
1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111196363

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide (CID 111680429) is 2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCCN(C)C.I.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YXQQTYRROXBZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O.HI/c1-5-19-17(20-11-6-12-22(3)4)21-13-14(2)23-16-9-7-15(18)8-10-16;/h7-10,14H,5-6,11-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 468.81 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111680429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).