ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium

C17H25FNOPY — CID 161293843

IUPACethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium
SMILES[CH2-][P+](C)(CC)C1(C(=O)Nc2c(C)cc(F)cc2C)CCC1.[Y]
InChIInChI=1S/C17H25FNOP.Y/c1-6-21(4,5)17(8-7-9-17)16(20)19-15-12(2)10-14(18)11-13(15)3;/h10-11H,4,6-9H2,1-3,5H3,(H,19,20);
InChIKeyVPIDTILWKPEBHE-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.76
Rot. Bonds4

About ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium

ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium (PubChem CID 161293843) has the molecular formula C17H25FNOPY and a molecular weight of 398.27 g/mol. Its IUPAC name is ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium.

Molecular Properties

Compound Nameethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium
PubChem CID161293843
Molecular FormulaC17H25FNOPY
Molecular Weight398.27 g/mol
Exact Mass398.07
IUPAC Nameethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium
SMILES[CH2-][P+](C)(CC)C1(C(=O)Nc2c(C)cc(F)cc2C)CCC1.[Y]
InChIInChI=1S/C17H25FNOP.Y/c1-6-21(4,5)17(8-7-9-17)16(20)19-15-12(2)10-14(18)11-13(15)3;/h10-11H,4,6-9H2,1-3,5H3,(H,19,20);
InChIKeyVPIDTILWKPEBHE-UHFFFAOYSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
CID 159651489
diethyl-ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium
CID 158204079
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158491932
tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium
CID 159263942
ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
CID 159923373
N-(4-fluoro-2,6-dimethylphenyl)propanamide;yttrium
CID 159722509
butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium
CID 155693230
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399
2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)acetamide;yttrium
CID 159170145
[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692415
[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium
CID 155693070
1-(aminomethyl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 80587408

Frequently Asked Questions

What is the IUPAC name of ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium?
The IUPAC name of ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium (CID 161293843) is ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium.
What is the SMILES notation for ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium?
The canonical SMILES for ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium is [CH2-][P+](C)(CC)C1(C(=O)Nc2c(C)cc(F)cc2C)CCC1.[Y].
What is the InChIKey of ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium?
The InChIKey is VPIDTILWKPEBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FNOP.Y/c1-6-21(4,5)17(8-7-9-17)16(20)19-15-12(2)10-14(18)11-13(15)3;/h10-11H,4,6-9H2,1-3,5H3,(H,19,20);.
What are the key properties of ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium?
ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium has a molecular weight of 398.27 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium is sourced from PubChem (CID 161293843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).