1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine

C16H22F2N4O2 — CID 119156287

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
SMILESC/N=C(\NCCOc1ccc(F)c(F)c1)NC1CCC(=O)N(C)C1
InChIInChI=1S/C16H22F2N4O2/c1-19-16(21-11-3-6-15(23)22(2)10-11)20-7-8-24-12-4-5-13(17)14(18)9-12/h4-5,9,11H,3,6-8,10H2,1-2H3,(H2,19,20,21)
InChIKeyNWMWWZZAIJZKAD-UHFFFAOYSA-N
MW340.37 g/mol
LogP1.13
Rot. Bonds5

About 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine

1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine (PubChem CID 119156287) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
PubChem CID119156287
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
SMILESC/N=C(\NCCOc1ccc(F)c(F)c1)NC1CCC(=O)N(C)C1
InChIInChI=1S/C16H22F2N4O2/c1-19-16(21-11-3-6-15(23)22(2)10-11)20-7-8-24-12-4-5-13(17)14(18)9-12/h4-5,9,11H,3,6-8,10H2,1-2H3,(H2,19,20,21)
InChIKeyNWMWWZZAIJZKAD-UHFFFAOYSA-N
XLogP1.13
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902
1-[2-(3,4-difluorophenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111107606
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119160681
1-cyclopentyl-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990204
2-[3-(2-aminoethoxy)phenyl]-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]acetamide
CID 126442191
ethyl 4-[[N-[2-(4-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327906
1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834918
1-[2-(3,4-difluorophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836767
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
1-cyclopentyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110991331
1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111835157
3-(3,5-dichlorophenoxy)-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
CID 75494351

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine (CID 119156287) is 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine is C/N=C(\NCCOc1ccc(F)c(F)c1)NC1CCC(=O)N(C)C1.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine?
The InChIKey is NWMWWZZAIJZKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O2/c1-19-16(21-11-3-6-15(23)22(2)10-11)20-7-8-24-12-4-5-13(17)14(18)9-12/h4-5,9,11H,3,6-8,10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine?
1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine has a molecular weight of 340.37 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine is sourced from PubChem (CID 119156287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).