1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

C22H30N4O — CID 111008915

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCC1Cc2ccccc21
InChIInChI=1S/C22H30N4O/c1-2-23-22(24-15-18-14-17-8-3-4-9-19(17)18)25-16-20(21-10-7-13-27-21)26-11-5-6-12-26/h3-4,7-10,13,18,20H,2,5-6,11-12,14-16H2,1H3,(H2,23,24,25)
InChIKeyPSUQJOWLWXYENN-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.31
Rot. Bonds7

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111008915) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111008915
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCC1Cc2ccccc21
InChIInChI=1S/C22H30N4O/c1-2-23-22(24-15-18-14-17-8-3-4-9-19(17)18)25-16-20(21-10-7-13-27-21)26-11-5-6-12-26/h3-4,7-10,13,18,20H,2,5-6,11-12,14-16H2,1H3,(H2,23,24,25)
InChIKeyPSUQJOWLWXYENN-UHFFFAOYSA-N
XLogP3.31
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-hydroxycyclopentyl)methyl]guanidine
CID 111834269
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111834268
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111008271
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111008270
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765197
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111008287
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111303684
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111304212
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001980
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981880
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111008274

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111008915) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is PSUQJOWLWXYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-2-23-22(24-15-18-14-17-8-3-4-9-19(17)18)25-16-20(21-10-7-13-27-21)26-11-5-6-12-26/h3-4,7-10,13,18,20H,2,5-6,11-12,14-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 366.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111008915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).