2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium

C19H28N3OY+ — CID 161223193

IUPAC2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C(CC)[N+]2(CC)CCCC2)c(C)c1.[Y]
InChIInChI=1S/C19H27N3O.Y/c1-6-17(22(7-2)10-8-9-11-22)19(23)21-18-14(3)12-16(20-5)13-15(18)4;/h12-13,17H,6-11H2,1-4H3;/p+1
InChIKeyZGGYWUGVUXPYNG-UHFFFAOYSA-O
MW403.36 g/mol
LogP4.20
Rot. Bonds5

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

2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium (PubChem CID 161223193) has the molecular formula C19H28N3OY+ and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium.

Molecular Properties

Compound Name2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
PubChem CID161223193
Molecular FormulaC19H28N3OY+
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C(CC)[N+]2(CC)CCCC2)c(C)c1.[Y]
InChIInChI=1S/C19H27N3O.Y/c1-6-17(22(7-2)10-8-9-11-22)19(23)21-18-14(3)12-16(20-5)13-15(18)4;/h12-13,17H,6-11H2,1-4H3;/p+1
InChIKeyZGGYWUGVUXPYNG-UHFFFAOYSA-O
XLogP4.20
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
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
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 159733317
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158253564
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
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-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium?
The IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium (CID 161223193) is 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium.
What is the SMILES notation for 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium?
The canonical SMILES for 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium is [C-]#[N+]c1cc(C)c(NC(=O)C(CC)[N+]2(CC)CCCC2)c(C)c1.[Y].
What is the InChIKey of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium?
The InChIKey is ZGGYWUGVUXPYNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O.Y/c1-6-17(22(7-2)10-8-9-11-22)19(23)21-18-14(3)12-16(20-5)13-15(18)4;/h12-13,17H,6-11H2,1-4H3;/p+1.
What are the key properties of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium?
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium has a molecular weight of 403.36 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium is sourced from PubChem (CID 161223193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).