2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine

C25H37N3O4 — CID 111399655

IUPAC2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NCCCOCc1ccco1
InChIInChI=1S/C25H37N3O4/c1-3-26-24(27-14-6-15-30-19-23-7-5-16-32-23)28-20-25(12-17-29-18-13-25)21-8-10-22(11-9-21)31-4-2/h5,7-11,16H,3-4,6,12-15,17-20H2,1-2H3,(H2,26,27,28)
InChIKeyCUYQWWHZBIBKBR-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.89
Rot. Bonds12

About 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine

2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine (PubChem CID 111399655) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
PubChem CID111399655
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NCCCOCc1ccco1
InChIInChI=1S/C25H37N3O4/c1-3-26-24(27-14-6-15-30-19-23-7-5-16-32-23)28-20-25(12-17-29-18-13-25)21-8-10-22(11-9-21)31-4-2/h5,7-11,16H,3-4,6,12-15,17-20H2,1-2H3,(H2,26,27,28)
InChIKeyCUYQWWHZBIBKBR-UHFFFAOYSA-N
XLogP3.89
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.89
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-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111399863
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398893
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111399905
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645524
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111519143
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408913
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111356639
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402053
1-tert-butyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110964384
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124129
tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885674

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine (CID 111399655) is 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NCCCOCc1ccco1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine?
The InChIKey is CUYQWWHZBIBKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-3-26-24(27-14-6-15-30-19-23-7-5-16-32-23)28-20-25(12-17-29-18-13-25)21-8-10-22(11-9-21)31-4-2/h5,7-11,16H,3-4,6,12-15,17-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine?
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine has a molecular weight of 443.59 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111399655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).