1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide

C14H21ClIN3O — CID 111308273

IUPAC1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C14H20ClN3O.HI/c1-4-9-17-14(16-2)18(3)10-11-19-13-7-5-12(15)6-8-13;/h4-8H,1,9-11H2,2-3H3,(H,16,17);1H
InChIKeyRUHQINWXPVKZCZ-UHFFFAOYSA-N
MW409.70 g/mol
LogP3.03
Rot. Bonds6

About 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111308273) has the molecular formula C14H21ClIN3O and a molecular weight of 409.70 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111308273
Molecular FormulaC14H21ClIN3O
Molecular Weight409.70 g/mol
Exact Mass409.04
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C14H20ClN3O.HI/c1-4-9-17-14(16-2)18(3)10-11-19-13-7-5-12(15)6-8-13;/h4-8H,1,9-11H2,2-3H3,(H,16,17);1H
InChIKeyRUHQINWXPVKZCZ-UHFFFAOYSA-N
XLogP3.03
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 53.03
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111308410
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308617
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308579
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980785
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine
CID 111308154
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 75420952
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 75468563
4-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111308175
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392177
1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 136923605
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111308116

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide (CID 111308273) is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)N(C)CCOc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is RUHQINWXPVKZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O.HI/c1-4-9-17-14(16-2)18(3)10-11-19-13-7-5-12(15)6-8-13;/h4-8H,1,9-11H2,2-3H3,(H,16,17);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide?
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 409.70 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111308273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).