1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine

C18H31N3O3 — CID 111213091

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCOCC)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H31N3O3/c1-5-19-18(20-11-7-13-24-6-2)21-12-10-15-8-9-16(22-3)17(14-15)23-4/h8-9,14H,5-7,10-13H2,1-4H3,(H2,19,20,21)
InChIKeyFPSYIYRYFYYYLV-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.23
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111213091) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111213091
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCOCC)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H31N3O3/c1-5-19-18(20-11-7-13-24-6-2)21-12-10-15-8-9-16(22-3)17(14-15)23-4/h8-9,14H,5-7,10-13H2,1-4H3,(H2,19,20,21)
InChIKeyFPSYIYRYFYYYLV-UHFFFAOYSA-N
XLogP2.23
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111223071
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170975
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111213506
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111213812
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405972
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111214200
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978228
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111786870

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine (CID 111213091) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\CCCOCC)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is FPSYIYRYFYYYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-5-19-18(20-11-7-13-24-6-2)21-12-10-15-8-9-16(22-3)17(14-15)23-4/h8-9,14H,5-7,10-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 337.46 g/mol, XLogP of 2.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111213091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).