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

C22H32N4O3 — CID 111008363

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCC(O)c1ccc(OC)cc1
InChIInChI=1S/C22H32N4O3/c1-3-23-22(25-16-20(27)17-8-10-18(28-2)11-9-17)24-15-19(21-7-6-14-29-21)26-12-4-5-13-26/h6-11,14,19-20,27H,3-5,12-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyBNVIHLCEVSMZOY-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.71
Rot. Bonds9

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

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111008363) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111008363
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCC(O)c1ccc(OC)cc1
InChIInChI=1S/C22H32N4O3/c1-3-23-22(25-16-20(27)17-8-10-18(28-2)11-9-17)24-15-19(21-7-6-14-29-21)26-12-4-5-13-26/h6-11,14,19-20,27H,3-5,12-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyBNVIHLCEVSMZOY-UHFFFAOYSA-N
XLogP2.71
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-2-hydroxyethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111757268
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491107
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111322883
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346942
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765803
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111795394
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111304033
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001980
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981880

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (CID 111008363) is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC(O)c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is BNVIHLCEVSMZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-3-23-22(25-16-20(27)17-8-10-18(28-2)11-9-17)24-15-19(21-7-6-14-29-21)26-12-4-5-13-26/h6-11,14,19-20,27H,3-5,12-13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 400.52 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111008363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).