1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine

C13H20ClN3O — CID 111680298

IUPAC1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3O/c1-4-16-13(15-3)17-9-10(2)18-12-7-5-11(14)6-8-12/h5-8,10H,4,9H2,1-3H3,(H2,15,16,17)
InChIKeyQFBQTJKFQVKNSX-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.29
Rot. Bonds5

About 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine

1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine (PubChem CID 111680298) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
PubChem CID111680298
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3O/c1-4-16-13(15-3)17-9-10(2)18-12-7-5-11(14)6-8-12/h5-8,10H,4,9H2,1-3H3,(H2,15,16,17)
InChIKeyQFBQTJKFQVKNSX-UHFFFAOYSA-N
XLogP2.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.29
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'}

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Related Compounds

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111680392
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497
3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111680735
1-[2-(4-chlorophenoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111680844
1-[2-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111513063
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680831
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111680479
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111680494
1-[2-(4-chlorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111680511
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111680578
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111680477

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine (CID 111680298) is 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine is CCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine?
The InChIKey is QFBQTJKFQVKNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-4-16-13(15-3)17-9-10(2)18-12-7-5-11(14)6-8-12/h5-8,10H,4,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine?
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine has a molecular weight of 269.78 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine is sourced from PubChem (CID 111680298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).