1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine

C24H34N4O3 — CID 110053136

IUPAC1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine
SMILESOC1CCN(Cc2ccccc2C/N=C(\NCCc2ccco2)NCC2CCOC2)C1
InChIInChI=1S/C24H34N4O3/c29-22-8-11-28(17-22)16-21-5-2-1-4-20(21)15-27-24(26-14-19-9-13-30-18-19)25-10-7-23-6-3-12-31-23/h1-6,12,19,22,29H,7-11,13-18H2,(H2,25,26,27)
InChIKeyGAJNUAGVQQCJFI-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.16
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 110053136) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine
PubChem CID110053136
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine
SMILESOC1CCN(Cc2ccccc2C/N=C(\NCCc2ccco2)NCC2CCOC2)C1
InChIInChI=1S/C24H34N4O3/c29-22-8-11-28(17-22)16-21-5-2-1-4-20(21)15-27-24(26-14-19-9-13-30-18-19)25-10-7-23-6-3-12-31-23/h1-6,12,19,22,29H,7-11,13-18H2,(H2,25,26,27)
InChIKeyGAJNUAGVQQCJFI-UHFFFAOYSA-N
XLogP2.16
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.16
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-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110053137
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110052473
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037137
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110053132
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine
CID 110050960
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111842345
1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111777386
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111751550
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354525
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111766652
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine
CID 110059552

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine (CID 110053136) is 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine is OC1CCN(Cc2ccccc2C/N=C(\NCCc2ccco2)NCC2CCOC2)C1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is GAJNUAGVQQCJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c29-22-8-11-28(17-22)16-21-5-2-1-4-20(21)15-27-24(26-14-19-9-13-30-18-19)25-10-7-23-6-3-12-31-23/h1-6,12,19,22,29H,7-11,13-18H2,(H2,25,26,27).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 426.56 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 110053136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).