2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide

C19H31NOP+ — CID 157122609

IUPAC2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
SMILESCC[P+]1(CC(=O)Nc2c(C)cc(C)cc2C)CCCCCC1
InChIInChI=1S/C19H30NOP/c1-5-22(10-8-6-7-9-11-22)14-18(21)20-19-16(3)12-15(2)13-17(19)4/h12-13H,5-11,14H2,1-4H3/p+1
InChIKeyUKDBANFIDKYXTO-UHFFFAOYSA-O
MW320.44 g/mol
LogP5.16
Rot. Bonds4

About 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide

2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 157122609) has the molecular formula C19H31NOP+ and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID157122609
Molecular FormulaC19H31NOP+
Molecular Weight320.44 g/mol
Exact Mass320.21
IUPAC Name2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
SMILESCC[P+]1(CC(=O)Nc2c(C)cc(C)cc2C)CCCCCC1
InChIInChI=1S/C19H30NOP/c1-5-22(10-8-6-7-9-11-22)14-18(21)20-19-16(3)12-15(2)13-17(19)4/h12-13H,5-11,14H2,1-4H3/p+1
InChIKeyUKDBANFIDKYXTO-UHFFFAOYSA-O
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)acetamide;yttrium
CID 159170145
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
2-[cyclohexyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4818302
2-[cycloheptyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577746
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
N-(4-methoxy-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
CID 156737700
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate
CID 2430456
3-(cyclohexylamino)-N-(2,4,6-trimethylphenyl)propanamide;hydrochloride
CID 2843030
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
CID 156737733
3-piperidin-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 683819
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8930661

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide (CID 157122609) is 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide is CC[P+]1(CC(=O)Nc2c(C)cc(C)cc2C)CCCCCC1.
What is the InChIKey of 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is UKDBANFIDKYXTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30NOP/c1-5-22(10-8-6-7-9-11-22)14-18(21)20-19-16(3)12-15(2)13-17(19)4/h12-13H,5-11,14H2,1-4H3/p+1.
What are the key properties of 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 320.44 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 157122609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).