1-(4-methoxyphenyl)-2-pent-3-enylguanidine

C13H19N3O — CID 111813726

IUPAC1-(4-methoxyphenyl)-2-pent-3-enylguanidine
SMILESCC=CCC/N=C(\N)Nc1ccc(OC)cc1
InChIInChI=1S/C13H19N3O/c1-3-4-5-10-15-13(14)16-11-6-8-12(17-2)9-7-11/h3-4,6-9H,5,10H2,1-2H3,(H3,14,15,16)
InChIKeyOSXSQGDHUDNCPZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.39
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-pent-3-enylguanidine

1-(4-methoxyphenyl)-2-pent-3-enylguanidine (PubChem CID 111813726) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-pent-3-enylguanidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-pent-3-enylguanidine
PubChem CID111813726
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(4-methoxyphenyl)-2-pent-3-enylguanidine
SMILESCC=CCC/N=C(\N)Nc1ccc(OC)cc1
InChIInChI=1S/C13H19N3O/c1-3-4-5-10-15-13(14)16-11-6-8-12(17-2)9-7-11/h3-4,6-9H,5,10H2,1-2H3,(H3,14,15,16)
InChIKeyOSXSQGDHUDNCPZ-UHFFFAOYSA-N
XLogP2.39
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.39
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine
CID 111100364
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
2-[3-(diethylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111025337
1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-(3-cyclopentylpropyl)-1-(4-methoxyphenyl)guanidine
CID 111062739
2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111092837
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-pent-3-enylguanidine?
The IUPAC name of 1-(4-methoxyphenyl)-2-pent-3-enylguanidine (CID 111813726) is 1-(4-methoxyphenyl)-2-pent-3-enylguanidine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-pent-3-enylguanidine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-pent-3-enylguanidine is CC=CCC/N=C(\N)Nc1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-pent-3-enylguanidine?
The InChIKey is OSXSQGDHUDNCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-4-5-10-15-13(14)16-11-6-8-12(17-2)9-7-11/h3-4,6-9H,5,10H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-(4-methoxyphenyl)-2-pent-3-enylguanidine?
1-(4-methoxyphenyl)-2-pent-3-enylguanidine has a molecular weight of 233.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-pent-3-enylguanidine is sourced from PubChem (CID 111813726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).