1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine

C18H23N3O — CID 111036910

IUPAC1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCOc2ccccc2)cc1C
InChIInChI=1S/C18H23N3O/c1-14-9-10-16(13-15(14)2)21-18(19)20-11-6-12-22-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12H2,1-2H3,(H3,19,20,21)
InChIKeyPIRFJKZBLNQUAI-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.50
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine

1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine (PubChem CID 111036910) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
PubChem CID111036910
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCOc2ccccc2)cc1C
InChIInChI=1S/C18H23N3O/c1-14-9-10-16(13-15(14)2)21-18(19)20-11-6-12-22-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12H2,1-2H3,(H3,19,20,21)
InChIKeyPIRFJKZBLNQUAI-UHFFFAOYSA-N
XLogP3.50
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.50
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-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111057914
1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802855
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111803609
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111066560
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111803572
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
CID 111808468

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine (CID 111036910) is 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine is Cc1ccc(N/C(N)=N/CCCOc2ccccc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine?
The InChIKey is PIRFJKZBLNQUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14-9-10-16(13-15(14)2)21-18(19)20-11-6-12-22-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine?
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine has a molecular weight of 297.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111036910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).