1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine

C17H27Cl2N3O — CID 111944521

IUPAC1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H27Cl2N3O/c1-4-23-11-6-5-10-21-17(20-3)22-12-13(2)16-14(18)8-7-9-15(16)19/h7-9,13H,4-6,10-12H2,1-3H3,(H2,20,21,22)
InChIKeySPZPSBYFJDQTLK-UHFFFAOYSA-N
MW360.33 g/mol
LogP4.08
Rot. Bonds9

About 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine

1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111944521) has the molecular formula C17H27Cl2N3O and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111944521
Molecular FormulaC17H27Cl2N3O
Molecular Weight360.33 g/mol
Exact Mass359.15
IUPAC Name1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H27Cl2N3O/c1-4-23-11-6-5-10-21-17(20-3)22-12-13(2)16-14(18)8-7-9-15(16)19/h7-9,13H,4-6,10-12H2,1-3H3,(H2,20,21,22)
InChIKeySPZPSBYFJDQTLK-UHFFFAOYSA-N
XLogP4.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.08
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'}

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Related Compounds

1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622366
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-(3-ethoxypropyl)-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111224675
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111945765
1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679689
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944848
1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111897065
1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111196507

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine (CID 111944521) is 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCC(C)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is SPZPSBYFJDQTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N3O/c1-4-23-11-6-5-10-21-17(20-3)22-12-13(2)16-14(18)8-7-9-15(16)19/h7-9,13H,4-6,10-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine?
1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 360.33 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111944521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).