1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine

C16H25N3O — CID 111587673

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine
SMILESCC=CCCN/C(=N/Cc1ccccc1OC)NCC
InChIInChI=1S/C16H25N3O/c1-4-6-9-12-18-16(17-5-2)19-13-14-10-7-8-11-15(14)20-3/h4,6-8,10-11H,5,9,12-13H2,1-3H3,(H2,17,18,19)
InChIKeyGSEYKNYRMGZQMV-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.72
Rot. Bonds7

About 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine (PubChem CID 111587673) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine
PubChem CID111587673
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine
SMILESCC=CCCN/C(=N/Cc1ccccc1OC)NCC
InChIInChI=1S/C16H25N3O/c1-4-6-9-12-18-16(17-5-2)19-13-14-10-7-8-11-15(14)20-3/h4,6-8,10-11H,5,9,12-13H2,1-3H3,(H2,17,18,19)
InChIKeyGSEYKNYRMGZQMV-UHFFFAOYSA-N
XLogP2.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.72
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

1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine
CID 111587867
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine
CID 111587889
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782576
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111215942
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828899
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216629
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111218073
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217524

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine (CID 111587673) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine is CC=CCCN/C(=N/Cc1ccccc1OC)NCC.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine?
The InChIKey is GSEYKNYRMGZQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-6-9-12-18-16(17-5-2)19-13-14-10-7-8-11-15(14)20-3/h4,6-8,10-11H,5,9,12-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine is sourced from PubChem (CID 111587673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).