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

C17H28ClN3O2 — CID 111680602

IUPAC1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H28ClN3O2/c1-4-22-12-6-5-11-20-17(19-3)21-13-14(2)23-16-9-7-15(18)8-10-16/h7-10,14H,4-6,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyIVSIEURPAXEHJI-UHFFFAOYSA-N
MW341.88 g/mol
LogP3.09
Rot. Bonds10

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

1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111680602) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111680602
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H28ClN3O2/c1-4-22-12-6-5-11-20-17(19-3)21-13-14(2)23-16-9-7-15(18)8-10-16/h7-10,14H,4-6,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyIVSIEURPAXEHJI-UHFFFAOYSA-N
XLogP3.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 53.09
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'}

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Related Compounds

1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679689
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680831
1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111196507
1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944521
1-[2-(4-chlorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111680511
2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine
CID 111787907
1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111943883
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944405
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111680392

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine (CID 111680602) is 1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is IVSIEURPAXEHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O2/c1-4-22-12-6-5-11-20-17(19-3)21-13-14(2)23-16-9-7-15(18)8-10-16/h7-10,14H,4-6,11-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine?
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 341.88 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111680602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).