2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine

C18H31N3O2 — CID 111542698

IUPAC2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCOC(CC/N=C(\N)NCCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C18H31N3O2/c1-5-23-17(14(2)3)11-13-21-18(19)20-12-10-15-6-8-16(22-4)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3,(H3,19,20,21)
InChIKeyAMGWMTDYSBWKGV-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.59
Rot. Bonds10

About 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine

2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111542698) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111542698
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCOC(CC/N=C(\N)NCCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C18H31N3O2/c1-5-23-17(14(2)3)11-13-21-18(19)20-12-10-15-6-8-16(22-4)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3,(H3,19,20,21)
InChIKeyAMGWMTDYSBWKGV-UHFFFAOYSA-N
XLogP2.59
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111823074
2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine
CID 111542686
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818385
1-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 110924943
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111823080
2-(2-methoxyethyl)-1-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110913371
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
1-[2-(4-methoxyphenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 110930250
2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111718794
tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate
CID 110936781

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine (CID 111542698) is 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine is CCOC(CC/N=C(\N)NCCc1ccc(OC)cc1)C(C)C.
What is the InChIKey of 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is AMGWMTDYSBWKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-23-17(14(2)3)11-13-21-18(19)20-12-10-15-6-8-16(22-4)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3,(H3,19,20,21).
What are the key properties of 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine?
2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 321.46 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111542698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).