N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium

C18H26N3OY+ — CID 162256206

IUPACN-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
SMILESCC[N+]1(C(C)C(=O)Nc2c(C)cc(C#N)cc2C)CCCC1.[Y]
InChIInChI=1S/C18H25N3O.Y/c1-5-21(8-6-7-9-21)15(4)18(22)20-17-13(2)10-16(12-19)11-14(17)3;/h10-11,15H,5-9H2,1-4H3;/p+1
InChIKeyDZTQOZNTTPOMCG-UHFFFAOYSA-O
MW389.33 g/mol
LogP3.13
Rot. Bonds4

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

N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium (PubChem CID 162256206) has the molecular formula C18H26N3OY+ and a molecular weight of 389.33 g/mol. Its IUPAC name is N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium.

Molecular Properties

Compound NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
PubChem CID162256206
Molecular FormulaC18H26N3OY+
Molecular Weight389.33 g/mol
Exact Mass389.11
IUPAC NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
SMILESCC[N+]1(C(C)C(=O)Nc2c(C)cc(C#N)cc2C)CCCC1.[Y]
InChIInChI=1S/C18H25N3O.Y/c1-5-21(8-6-7-9-21)15(4)18(22)20-17-13(2)10-16(12-19)11-14(17)3;/h10-11,15H,5-9H2,1-4H3;/p+1
InChIKeyDZTQOZNTTPOMCG-UHFFFAOYSA-O
XLogP3.13
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.13
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

N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide
CID 159712870
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide
CID 160537356
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
CID 156737793
methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
CID 158612778
2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615027
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
CID 158588528
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)propanamide
CID 155615643
2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 161469239

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium?
The IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium (CID 162256206) is N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium.
What is the SMILES notation for N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium?
The canonical SMILES for N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium is CC[N+]1(C(C)C(=O)Nc2c(C)cc(C#N)cc2C)CCCC1.[Y].
What is the InChIKey of N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium?
The InChIKey is DZTQOZNTTPOMCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O.Y/c1-5-21(8-6-7-9-21)15(4)18(22)20-17-13(2)10-16(12-19)11-14(17)3;/h10-11,15H,5-9H2,1-4H3;/p+1.
What are the key properties of N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium?
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium has a molecular weight of 389.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium is sourced from PubChem (CID 162256206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).