2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

C22H36N6O — CID 111008819

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C22H36N6O/c1-5-23-22(24-14-17(2)16-28-19(4)13-18(3)26-28)25-15-20(21-9-8-12-29-21)27-10-6-7-11-27/h8-9,12-13,17,20H,5-7,10-11,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyFNWWISOGRCKGRT-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.12
Rot. Bonds9

About 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111008819) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111008819
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C22H36N6O/c1-5-23-22(24-14-17(2)16-28-19(4)13-18(3)26-28)25-15-20(21-9-8-12-29-21)27-10-6-7-11-27/h8-9,12-13,17,20H,5-7,10-11,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyFNWWISOGRCKGRT-UHFFFAOYSA-N
XLogP3.12
TPSA70.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
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

2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111303796
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111007065
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111007155
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111007182
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672350
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111006911
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712180
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180705
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111908432
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111580790
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136042

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111008819) is 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is CCN/C(=N\CC(C)Cn1nc(C)cc1C)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is FNWWISOGRCKGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-5-23-22(24-14-17(2)16-28-19(4)13-18(3)26-28)25-15-20(21-9-8-12-29-21)27-10-6-7-11-27/h8-9,12-13,17,20H,5-7,10-11,14-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 400.57 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111008819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).