2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C19H30F2N4 — CID 111902283

IUPAC2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C19H30F2N4/c1-4-22-19(24-12-16-10-17(20)7-8-18(16)21)23-11-15-6-5-9-25(13-15)14(2)3/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3,(H2,22,23,24)
InChIKeyAOWYLVOUKUHWQG-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.14
Rot. Bonds6

About 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111902283) has the molecular formula C19H30F2N4 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111902283
Molecular FormulaC19H30F2N4
Molecular Weight352.47 g/mol
Exact Mass352.24
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C19H30F2N4/c1-4-22-19(24-12-16-10-17(20)7-8-18(16)21)23-11-15-6-5-9-25(13-15)14(2)3/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3,(H2,22,23,24)
InChIKeyAOWYLVOUKUHWQG-UHFFFAOYSA-N
XLogP3.14
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.14
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-fluorophenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111264902
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109446606
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111903073
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111880971
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111176714
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111243791
2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111902762
1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257810
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119159003
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111535348

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111902283) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCC1CCCN(C(C)C)C1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is AOWYLVOUKUHWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4/c1-4-22-19(24-12-16-10-17(20)7-8-18(16)21)23-11-15-6-5-9-25(13-15)14(2)3/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 352.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111902283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).