1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine

C23H34N4O3 — CID 111541908

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCOCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCc1ccco1
InChIInChI=1S/C23H34N4O3/c1-28-17-13-25-23(24-12-11-21-6-5-16-30-21)26-18-22(27-14-3-4-15-27)19-7-9-20(29-2)10-8-19/h5-10,16,22H,3-4,11-15,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyBNKUHXZZGATEJO-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.85
Rot. Bonds11

About 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111541908) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111541908
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCOCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCc1ccco1
InChIInChI=1S/C23H34N4O3/c1-28-17-13-25-23(24-12-11-21-6-5-16-30-21)26-18-22(27-14-3-4-15-27)19-7-9-20(29-2)10-8-19/h5-10,16,22H,3-4,11-15,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyBNKUHXZZGATEJO-UHFFFAOYSA-N
XLogP2.85
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.85
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-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111542106
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine
CID 111542132
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292063
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-piperidin-1-ylethyl)guanidine
CID 111751316
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-(2-methoxyethyl)guanidine
CID 111981615
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308816
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008470
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111540305
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111751321

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111541908) is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is COCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is BNKUHXZZGATEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-28-17-13-25-23(24-12-11-21-6-5-16-30-21)26-18-22(27-14-3-4-15-27)19-7-9-20(29-2)10-8-19/h5-10,16,22H,3-4,11-15,17-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 414.55 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111541908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).