1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine

C18H29F2N3O3 — CID 111223071

IUPAC1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCOCC)NCCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C18H29F2N3O3/c1-4-21-18(22-10-6-12-25-5-2)23-11-9-14-7-8-15(24-3)16(13-14)26-17(19)20/h7-8,13,17H,4-6,9-12H2,1-3H3,(H2,21,22,23)
InChIKeyLYNAGXAGMMGIQA-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.82
Rot. Bonds12

About 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111223071) has the molecular formula C18H29F2N3O3 and a molecular weight of 373.44 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111223071
Molecular FormulaC18H29F2N3O3
Molecular Weight373.44 g/mol
Exact Mass373.22
IUPAC Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCOCC)NCCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C18H29F2N3O3/c1-4-21-18(22-10-6-12-25-5-2)23-11-9-14-7-8-15(24-3)16(13-14)26-17(19)20/h7-8,13,17H,4-6,9-12H2,1-3H3,(H2,21,22,23)
InChIKeyLYNAGXAGMMGIQA-UHFFFAOYSA-N
XLogP2.82
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.82
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-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170910
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972573
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349839
1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 111239667
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170975
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139283
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922200

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine (CID 111223071) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\CCCOCC)NCCc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is LYNAGXAGMMGIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O3/c1-4-21-18(22-10-6-12-25-5-2)23-11-9-14-7-8-15(24-3)16(13-14)26-17(19)20/h7-8,13,17H,4-6,9-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 373.44 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111223071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).