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

C19H31N2O2Y+ — CID 158013703

IUPAC2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
SMILESCC[N+]1(CC(=O)Nc2c(C)cc(OC)cc2C)CCCCCC1.[Y]
InChIInChI=1S/C19H30N2O2.Y/c1-5-21(10-8-6-7-9-11-21)14-18(22)20-19-15(2)12-17(23-4)13-16(19)3;/h12-13H,5-11,14H2,1-4H3;/p+1
InChIKeyIZAXXDYVHLJVBF-UHFFFAOYSA-O
MW408.38 g/mol
LogP3.66
Rot. Bonds5

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

2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium (PubChem CID 158013703) has the molecular formula C19H31N2O2Y+ and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium.

Molecular Properties

Compound Name2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
PubChem CID158013703
Molecular FormulaC19H31N2O2Y+
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
SMILESCC[N+]1(CC(=O)Nc2c(C)cc(OC)cc2C)CCCCCC1.[Y]
InChIInChI=1S/C19H30N2O2.Y/c1-5-21(10-8-6-7-9-11-21)14-18(22)20-19-15(2)12-17(23-4)13-16(19)3;/h12-13H,5-11,14H2,1-4H3;/p+1
InChIKeyIZAXXDYVHLJVBF-UHFFFAOYSA-O
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.66
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

methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate
CID 158369787
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
CID 157440072
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
CID 162140347
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide
CID 160537356
ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
CID 160989261
N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 155118629
N-(4-methoxy-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
CID 156737700
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-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium?
The IUPAC name of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium (CID 158013703) is 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium.
What is the SMILES notation for 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium?
The canonical SMILES for 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium is CC[N+]1(CC(=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)acetamide;yttrium?
The InChIKey is IZAXXDYVHLJVBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N2O2.Y/c1-5-21(10-8-6-7-9-11-21)14-18(22)20-19-15(2)12-17(23-4)13-16(19)3;/h12-13H,5-11,14H2,1-4H3;/p+1.
What are the key properties of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium?
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium has a molecular weight of 408.38 g/mol, XLogP of 3.66, 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)acetamide;yttrium is sourced from PubChem (CID 158013703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).