1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine

C17H25FN4O — CID 111395525

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCC(=O)N1CCCCC1
InChIInChI=1S/C17H25FN4O/c1-19-17(20-9-8-14-6-5-7-15(18)12-14)21-13-16(23)22-10-3-2-4-11-22/h5-7,12H,2-4,8-11,13H2,1H3,(H2,19,20,21)
InChIKeyZHZSDAWPTORAFH-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.55
Rot. Bonds5

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine (PubChem CID 111395525) has the molecular formula C17H25FN4O and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
PubChem CID111395525
Molecular FormulaC17H25FN4O
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCC(=O)N1CCCCC1
InChIInChI=1S/C17H25FN4O/c1-19-17(20-9-8-14-6-5-7-15(18)12-14)21-13-16(23)22-10-3-2-4-11-22/h5-7,12H,2-4,8-11,13H2,1H3,(H2,19,20,21)
InChIKeyZHZSDAWPTORAFH-UHFFFAOYSA-N
XLogP1.55
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.55
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111396263
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111396262
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111395240
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111396468
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111285361
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111395569
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111559094
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475841
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111875949
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111501569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine (CID 111395525) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine is C/N=C(/NCCc1cccc(F)c1)NCC(=O)N1CCCCC1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The InChIKey is ZHZSDAWPTORAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O/c1-19-17(20-9-8-14-6-5-7-15(18)12-14)21-13-16(23)22-10-3-2-4-11-22/h5-7,12H,2-4,8-11,13H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine has a molecular weight of 320.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111395525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).