2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine

C21H29F2N3O4 — CID 110058958

IUPAC2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cc(OC)ccc1OC(F)F)NCCc1ccco1
InChIInChI=1S/C21H29F2N3O4/c1-3-28-12-5-10-24-21(25-11-9-17-6-4-13-29-17)26-15-16-14-18(27-2)7-8-19(16)30-20(22)23/h4,6-8,13-14,20H,3,5,9-12,15H2,1-2H3,(H2,24,25,26)
InChIKeyBEDXMSFDCHWTPD-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.59
Rot. Bonds13

About 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine

2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 110058958) has the molecular formula C21H29F2N3O4 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
PubChem CID110058958
Molecular FormulaC21H29F2N3O4
Molecular Weight425.48 g/mol
Exact Mass425.21
IUPAC Name2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cc(OC)ccc1OC(F)F)NCCc1ccco1
InChIInChI=1S/C21H29F2N3O4/c1-3-28-12-5-10-24-21(25-11-9-17-6-4-13-29-17)26-15-16-14-18(27-2)7-8-19(16)30-20(22)23/h4,6-8,13-14,20H,3,5,9-12,15H2,1-2H3,(H2,24,25,26)
InChIKeyBEDXMSFDCHWTPD-UHFFFAOYSA-N
XLogP3.59
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine
CID 110058630
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111769882
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355206
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221990
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 111777324
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937359
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340273
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 110058936
2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 110058854
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine (CID 110058958) is 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine is CCOCCCN/C(=N\Cc1cc(OC)ccc1OC(F)F)NCCc1ccco1.
What is the InChIKey of 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is BEDXMSFDCHWTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O4/c1-3-28-12-5-10-24-21(25-11-9-17-6-4-13-29-17)26-15-16-14-18(27-2)7-8-19(16)30-20(22)23/h4,6-8,13-14,20H,3,5,9-12,15H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine?
2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 425.48 g/mol, XLogP of 3.59, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110058958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).