1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C20H25F3N4O — CID 111008175

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C20H25F3N4O/c1-24-19(25-13-15-6-4-7-16(12-15)20(21,22)23)26-14-17(18-8-5-11-28-18)27-9-2-3-10-27/h4-8,11-12,17H,2-3,9-10,13-14H2,1H3,(H2,24,25,26)
InChIKeyPUDMRJKXGGYGRZ-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111008175) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111008175
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C20H25F3N4O/c1-24-19(25-13-15-6-4-7-16(12-15)20(21,22)23)26-14-17(18-8-5-11-28-18)27-9-2-3-10-27/h4-8,11-12,17H,2-3,9-10,13-14H2,1H3,(H2,24,25,26)
InChIKeyPUDMRJKXGGYGRZ-UHFFFAOYSA-N
XLogP3.80
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.80
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-[[3-(dimethylamino)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111009089
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111009087
1-[(3-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111006847
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304005
1-[(3-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111006846
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304004
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111303844
N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111008655
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 2532711
1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009092
N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111304029
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111008175) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(C(F)(F)F)c1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is PUDMRJKXGGYGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-24-19(25-13-15-6-4-7-16(12-15)20(21,22)23)26-14-17(18-8-5-11-28-18)27-9-2-3-10-27/h4-8,11-12,17H,2-3,9-10,13-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 394.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111008175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).