1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine

C18H30ClN3O — CID 111944405

IUPAC1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C18H30ClN3O/c1-5-23-13-7-6-12-21-17(20-4)22-14-18(2,3)15-8-10-16(19)11-9-15/h8-11H,5-7,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyQKDOTANCKUWYGJ-UHFFFAOYSA-N
MW339.91 g/mol
LogP3.60
Rot. Bonds9

About 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine

1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111944405) has the molecular formula C18H30ClN3O and a molecular weight of 339.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111944405
Molecular FormulaC18H30ClN3O
Molecular Weight339.91 g/mol
Exact Mass339.21
IUPAC Name1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C18H30ClN3O/c1-5-23-13-7-6-12-21-17(20-4)22-14-18(2,3)15-8-10-16(19)11-9-15/h8-11H,5-7,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyQKDOTANCKUWYGJ-UHFFFAOYSA-N
XLogP3.60
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 53.60
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-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223376
1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111196507
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920825
4-chloro-N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222904
N-(4-chlorophenyl)-4-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111945195
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 110920824
1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946260
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945221

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine (CID 111944405) is 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCC(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is QKDOTANCKUWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN3O/c1-5-23-13-7-6-12-21-17(20-4)22-14-18(2,3)15-8-10-16(19)11-9-15/h8-11H,5-7,12-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine?
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 339.91 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111944405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).