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

C21H28F2N4O2 — CID 111007847

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H28F2N4O2/c1-2-24-21(25-14-16-7-5-8-17(13-16)29-20(22)23)26-15-18(19-9-6-12-28-19)27-10-3-4-11-27/h5-9,12-13,18,20H,2-4,10-11,14-15H2,1H3,(H2,24,25,26)
InChIKeyKTVZAIDETSJWDG-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.77
Rot. Bonds9

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

2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111007847) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111007847
Molecular FormulaC21H28F2N4O2
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H28F2N4O2/c1-2-24-21(25-14-16-7-5-8-17(13-16)29-20(22)23)26-15-18(19-9-6-12-28-19)27-10-3-4-11-27/h5-9,12-13,18,20H,2-4,10-11,14-15H2,1H3,(H2,24,25,26)
InChIKeyKTVZAIDETSJWDG-UHFFFAOYSA-N
XLogP3.77
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111304344
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111008875
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111008102
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111200476
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111833064
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304712
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111007569
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111007413
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111007056
methyl 5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111304695
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111304516

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111007847) is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is CCN/C(=N\Cc1cccc(OC(F)F)c1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is KTVZAIDETSJWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-2-24-21(25-14-16-7-5-8-17(13-16)29-20(22)23)26-15-18(19-9-6-12-28-19)27-10-3-4-11-27/h5-9,12-13,18,20H,2-4,10-11,14-15H2,1H3,(H2,24,25,26).
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 406.48 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111007847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).