1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine

C16H25N3O — CID 111587889

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N\C)NCCc1ccccc1OC
InChIInChI=1S/C16H25N3O/c1-4-5-8-12-18-16(17-2)19-13-11-14-9-6-7-10-15(14)20-3/h4-7,9-10H,8,11-13H2,1-3H3,(H2,17,18,19)/b5-4+
InChIKeyNVAUBEFZDISPOR-SNAWJCMRSA-N
MW275.40 g/mol
LogP2.37
Rot. Bonds7

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine (PubChem CID 111587889) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine
PubChem CID111587889
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N\C)NCCc1ccccc1OC
InChIInChI=1S/C16H25N3O/c1-4-5-8-12-18-16(17-2)19-13-11-14-9-6-7-10-15(14)20-3/h4-7,9-10H,8,11-13H2,1-3H3,(H2,17,18,19)/b5-4+
InChIKeyNVAUBEFZDISPOR-SNAWJCMRSA-N
XLogP2.37
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 ≤ 52.37
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-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978581
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine
CID 111587673
1-[2-(4-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230762
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111340453
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111607453
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339865
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111338818
1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566802

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine (CID 111587889) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine is C/C=C/CCN/C(=N\C)NCCc1ccccc1OC.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine?
The InChIKey is NVAUBEFZDISPOR-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-5-8-12-18-16(17-2)19-13-11-14-9-6-7-10-15(14)20-3/h4-7,9-10H,8,11-13H2,1-3H3,(H2,17,18,19)/b5-4+.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine has a molecular weight of 275.40 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine is sourced from PubChem (CID 111587889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).