1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine

C14H23N3O — CID 111125708

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCCc1ccc(OC)cc1)NC(C)C
InChIInChI=1S/C14H23N3O/c1-11(2)17-14(15-3)16-10-9-12-5-7-13(18-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyGINRTKISFFIJIR-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.81
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111125708) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111125708
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCCc1ccc(OC)cc1)NC(C)C
InChIInChI=1S/C14H23N3O/c1-11(2)17-14(15-3)16-10-9-12-5-7-13(18-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyGINRTKISFFIJIR-UHFFFAOYSA-N
XLogP1.81
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.81
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-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110913986
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123694
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110965810
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125603
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170415
1-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110991193
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110950188
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111169076
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine (CID 111125708) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCCc1ccc(OC)cc1)NC(C)C.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is GINRTKISFFIJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11(2)17-14(15-3)16-10-9-12-5-7-13(18-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 249.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111125708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).