2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide

C21H35NO2P+ — CID 158002068

IUPAC2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cc(OC)cc1C)[P+]1(CC)CCCCCC1
InChIInChI=1S/C21H34NO2P/c1-6-19(25(7-2)12-10-8-9-11-13-25)21(23)22-20-16(3)14-18(24-5)15-17(20)4/h14-15,19H,6-13H2,1-5H3/p+1
InChIKeyFKNHRRIZQOPAIK-UHFFFAOYSA-O
MW364.49 g/mol
LogP5.64
Rot. Bonds6

About 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide

2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide (PubChem CID 158002068) has the molecular formula C21H35NO2P+ and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide
PubChem CID158002068
Molecular FormulaC21H35NO2P+
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cc(OC)cc1C)[P+]1(CC)CCCCCC1
InChIInChI=1S/C21H34NO2P/c1-6-19(25(7-2)12-10-8-9-11-13-25)21(23)22-20-16(3)14-18(24-5)15-17(20)4/h14-15,19H,6-13H2,1-5H3/p+1
InChIKeyFKNHRRIZQOPAIK-UHFFFAOYSA-O
XLogP5.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylphospholan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)pentanamide;yttrium
CID 158659202
N-(2,6-dimethylphenyl)-2-(1-ethylphosphinan-1-ium-1-yl)butanamide
CID 159859774
N-(2,6-dimethylphenyl)-2-(1-ethylphosphepan-1-ium-1-yl)butanamide;yttrium
CID 161486197
2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide
CID 159774782
ethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethylphosphanium;yttrium
CID 160551693
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide
CID 160537356
N-(4-methoxy-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
CID 156737700
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
CID 156737793
N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 155118629
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
N-(4-methoxy-2,6-dimethylphenyl)acetamide
CID 5268765

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide?
The IUPAC name of 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide (CID 158002068) is 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide.
What is the SMILES notation for 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide?
The canonical SMILES for 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide is CCC(C(=O)Nc1c(C)cc(OC)cc1C)[P+]1(CC)CCCCCC1.
What is the InChIKey of 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide?
The InChIKey is FKNHRRIZQOPAIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H34NO2P/c1-6-19(25(7-2)12-10-8-9-11-13-25)21(23)22-20-16(3)14-18(24-5)15-17(20)4/h14-15,19H,6-13H2,1-5H3/p+1.
What are the key properties of 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide?
2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide has a molecular weight of 364.49 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 158002068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).