1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium

C22H36N3O2Y+ — CID 162138502

IUPAC1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium
SMILESCCN(CC)C(=O)C1CCC[N+](CC)(CC(=O)Nc2c(C)cccc2C)C1.[Y]
InChIInChI=1S/C22H35N3O2.Y/c1-6-24(7-2)22(27)19-13-10-14-25(8-3,15-19)16-20(26)23-21-17(4)11-9-12-18(21)5;/h9,11-12,19H,6-8,10,13-16H2,1-5H3;/p+1
InChIKeyRITYAOPLSOVSDU-UHFFFAOYSA-O
MW463.46 g/mol
LogP3.35
Rot. Bonds7

About 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium

1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium (PubChem CID 162138502) has the molecular formula C22H36N3O2Y+ and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium.

Molecular Properties

Compound Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium
PubChem CID162138502
Molecular FormulaC22H36N3O2Y+
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium
SMILESCCN(CC)C(=O)C1CCC[N+](CC)(CC(=O)Nc2c(C)cccc2C)C1.[Y]
InChIInChI=1S/C22H35N3O2.Y/c1-6-24(7-2)22(27)19-13-10-14-25(8-3,15-19)16-20(26)23-21-17(4)11-9-12-18(21)5;/h9,11-12,19H,6-8,10,13-16H2,1-5H3;/p+1
InChIKeyRITYAOPLSOVSDU-UHFFFAOYSA-O
XLogP3.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.35
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

1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N,N-dimethylpiperidin-1-ium-3-carboxamide;yttrium
CID 157330294
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium
CID 159634516
2-[3-(2-cyclopentylacetyl)-1-ethylpiperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;yttrium
CID 159372449
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide
CID 155615737
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-ethyl-2-hydroxycyclopentane-1-carboxamide
CID 110015978
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
CID 159532342

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium?
The IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium (CID 162138502) is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium.
What is the SMILES notation for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium?
The canonical SMILES for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium is CCN(CC)C(=O)C1CCC[N+](CC)(CC(=O)Nc2c(C)cccc2C)C1.[Y].
What is the InChIKey of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium?
The InChIKey is RITYAOPLSOVSDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N3O2.Y/c1-6-24(7-2)22(27)19-13-10-14-25(8-3,15-19)16-20(26)23-21-17(4)11-9-12-18(21)5;/h9,11-12,19H,6-8,10,13-16H2,1-5H3;/p+1.
What are the key properties of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium?
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium has a molecular weight of 463.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium is sourced from PubChem (CID 162138502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).