2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium

C20H33N2O2Y+ — CID 161000535

IUPAC2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
SMILESCC[N+]1(C(C)C(=O)Nc2c(C)cc(OC)cc2C)CCCCCC1.[Y]
InChIInChI=1S/C20H32N2O2.Y/c1-6-22(11-9-7-8-10-12-22)17(4)20(23)21-19-15(2)13-18(24-5)14-16(19)3;/h13-14,17H,6-12H2,1-5H3;/p+1
InChIKeyKZBHKJCQRDWFDR-UHFFFAOYSA-O
MW422.40 g/mol
LogP4.05
Rot. Bonds5

About 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium

2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium (PubChem CID 161000535) has the molecular formula C20H33N2O2Y+ and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium.

Molecular Properties

Compound Name2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
PubChem CID161000535
Molecular FormulaC20H33N2O2Y+
Molecular Weight422.40 g/mol
Exact Mass422.16
IUPAC Name2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
SMILESCC[N+]1(C(C)C(=O)Nc2c(C)cc(OC)cc2C)CCCCCC1.[Y]
InChIInChI=1S/C20H32N2O2.Y/c1-6-22(11-9-7-8-10-12-22)17(4)20(23)21-19-15(2)13-18(24-5)14-16(19)3;/h13-14,17H,6-12H2,1-5H3;/p+1
InChIKeyKZBHKJCQRDWFDR-UHFFFAOYSA-O
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide
CID 160537356
N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide
CID 159712870
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
CID 158612778
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
CID 162140347
ethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethylphosphanium;yttrium
CID 160551693
2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 158002068
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 161469239
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 158460729

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium?
The IUPAC name of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium (CID 161000535) is 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium.
What is the SMILES notation for 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium?
The canonical SMILES for 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium is CC[N+]1(C(C)C(=O)Nc2c(C)cc(OC)cc2C)CCCCCC1.[Y].
What is the InChIKey of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium?
The InChIKey is KZBHKJCQRDWFDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N2O2.Y/c1-6-22(11-9-7-8-10-12-22)17(4)20(23)21-19-15(2)13-18(24-5)14-16(19)3;/h13-14,17H,6-12H2,1-5H3;/p+1.
What are the key properties of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium?
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium has a molecular weight of 422.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium is sourced from PubChem (CID 161000535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).