2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine

C16H26ClN3O — CID 111174534

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCCCOC
InChIInChI=1S/C16H26ClN3O/c1-3-18-16(19-11-7-4-8-12-21-2)20-13-14-9-5-6-10-15(14)17/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H2,18,19,20)
InChIKeyYMKGZEFZMOVYAH-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.21
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine

2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine (PubChem CID 111174534) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
PubChem CID111174534
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCCCOC
InChIInChI=1S/C16H26ClN3O/c1-3-18-16(19-11-7-4-8-12-21-2)20-13-14-9-5-6-10-15(14)17/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H2,18,19,20)
InChIKeyYMKGZEFZMOVYAH-UHFFFAOYSA-N
XLogP3.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.21
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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360950
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690318
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111175303
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627503
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111544479
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111576912
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine (CID 111174534) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine is CCN/C(=N\Cc1ccccc1Cl)NCCCCCOC.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine?
The InChIKey is YMKGZEFZMOVYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-3-18-16(19-11-7-4-8-12-21-2)20-13-14-9-5-6-10-15(14)17/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine has a molecular weight of 311.86 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine is sourced from PubChem (CID 111174534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).