N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium

C18H26N3OY+ — CID 160918979

IUPACN-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
SMILESCC[N+]1(CC(=O)Nc2c(C)cc(C#N)cc2C)CCCCC1.[Y]
InChIInChI=1S/C18H25N3O.Y/c1-4-21(8-6-5-7-9-21)13-17(22)20-18-14(2)10-16(12-19)11-15(18)3;/h10-11H,4-9,13H2,1-3H3;/p+1
InChIKeyQEUMEELHBLRKRZ-UHFFFAOYSA-O
MW389.33 g/mol
LogP3.13
Rot. Bonds4

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

N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium (PubChem CID 160918979) 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-ethylpiperidin-1-ium-1-yl)acetamide;yttrium.

Molecular Properties

Compound NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
PubChem CID160918979
Molecular FormulaC18H26N3OY+
Molecular Weight389.33 g/mol
Exact Mass389.11
IUPAC NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
SMILESCC[N+]1(CC(=O)Nc2c(C)cc(C#N)cc2C)CCCCC1.[Y]
InChIInChI=1S/C18H25N3O.Y/c1-4-21(8-6-5-7-9-21)13-17(22)20-18-14(2)10-16(12-19)11-15(18)3;/h10-11H,4-9,13H2,1-3H3;/p+1
InChIKeyQEUMEELHBLRKRZ-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

2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
CID 157440072
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
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-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
CID 160989261
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
CID 156737733
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
N-(4-cyano-2,6-dimethylphenyl)cyclobutanecarboxamide
CID 155118620
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
CID 156737793

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium?
The IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium (CID 160918979) is N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium.
What is the SMILES notation for N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium?
The canonical SMILES for N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium is CC[N+]1(CC(=O)Nc2c(C)cc(C#N)cc2C)CCCCC1.[Y].
What is the InChIKey of N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium?
The InChIKey is QEUMEELHBLRKRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O.Y/c1-4-21(8-6-5-7-9-21)13-17(22)20-18-14(2)10-16(12-19)11-15(18)3;/h10-11H,4-9,13H2,1-3H3;/p+1.
What are the key properties of N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium?
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;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-ethylpiperidin-1-ium-1-yl)acetamide;yttrium is sourced from PubChem (CID 160918979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).