2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C18H28F2N4 — CID 75424225

IUPAC2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)c1ccc(F)c(F)c1)NCC1CCN(C)C1
InChIInChI=1S/C18H28F2N4/c1-4-21-18(23-11-14-7-8-24(3)12-14)22-10-13(2)15-5-6-16(19)17(20)9-15/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyNDWVMTDZPANZTF-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 75424225) has the molecular formula C18H28F2N4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID75424225
Molecular FormulaC18H28F2N4
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)c1ccc(F)c(F)c1)NCC1CCN(C)C1
InChIInChI=1S/C18H28F2N4/c1-4-21-18(23-11-14-7-8-24(3)12-14)22-10-13(2)15-5-6-16(19)17(20)9-15/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyNDWVMTDZPANZTF-UHFFFAOYSA-N
XLogP2.58
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111622659
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
1-cyclopropyl-2-[2-(3,4-difluorophenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111495571
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111766218
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-methylphenyl)propyl]guanidine
CID 111621772
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659164
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-hydroxypiperidine-1-carboximidamide;hydroiodide
CID 111500954
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111683960
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111903073
1-(cyclopropylmethyl)-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342800

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 75424225) is 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC(C)c1ccc(F)c(F)c1)NCC1CCN(C)C1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is NDWVMTDZPANZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4/c1-4-21-18(23-11-14-7-8-24(3)12-14)22-10-13(2)15-5-6-16(19)17(20)9-15/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 338.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 75424225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).