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

C21H34N3O2Y+ — CID 159634516

IUPAC1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium
SMILESCCCNC(=O)C1CCC[N+](CC)(CC(=O)Nc2c(C)cccc2C)C1.[Y]
InChIInChI=1S/C21H33N3O2.Y/c1-5-12-22-21(26)18-11-8-13-24(6-2,14-18)15-19(25)23-20-16(3)9-7-10-17(20)4;/h7,9-10,18H,5-6,8,11-15H2,1-4H3,(H-,22,23,25,26);/p+1
InChIKeyFXZAKKOMSIMGTP-UHFFFAOYSA-O
MW449.43 g/mol
LogP3.01
Rot. Bonds7

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

1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium (PubChem CID 159634516) has the molecular formula C21H34N3O2Y+ and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium.

Molecular Properties

Compound Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium
PubChem CID159634516
Molecular FormulaC21H34N3O2Y+
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium
SMILESCCCNC(=O)C1CCC[N+](CC)(CC(=O)Nc2c(C)cccc2C)C1.[Y]
InChIInChI=1S/C21H33N3O2.Y/c1-5-12-22-21(26)18-11-8-13-24(6-2,14-18)15-19(25)23-20-16(3)9-7-10-17(20)4;/h7,9-10,18H,5-6,8,11-15H2,1-4H3,(H-,22,23,25,26);/p+1
InChIKeyFXZAKKOMSIMGTP-UHFFFAOYSA-O
XLogP3.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium
CID 162138502
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
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide
CID 155615737
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 17424471
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'-(2,6-dimethylphenyl)-N-propylbutanediamide
CID 71979821

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium?
The IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium (CID 159634516) is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium.
What is the SMILES notation for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium?
The canonical SMILES for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium is CCCNC(=O)C1CCC[N+](CC)(CC(=O)Nc2c(C)cccc2C)C1.[Y].
What is the InChIKey of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium?
The InChIKey is FXZAKKOMSIMGTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3O2.Y/c1-5-12-22-21(26)18-11-8-13-24(6-2,14-18)15-19(25)23-20-16(3)9-7-10-17(20)4;/h7,9-10,18H,5-6,8,11-15H2,1-4H3,(H-,22,23,25,26);/p+1.
What are the key properties of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium?
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium has a molecular weight of 449.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium is sourced from PubChem (CID 159634516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).