4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide

C18H23N2O+ — CID 10493186

IUPAC4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide
SMILESCCc1cc[n+](NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H22N2O/c1-5-14-10-12-20(13-11-14)19-17(21)15-6-8-16(9-7-15)18(2,3)4/h6-13H,5H2,1-4H3/p+1
InChIKeyLBCASUNBPOTULN-UHFFFAOYSA-O
MW283.39 g/mol
LogP3.22
Rot. Bonds3

About 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide

4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide (PubChem CID 10493186) has the molecular formula C18H23N2O+ and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide
PubChem CID10493186
Molecular FormulaC18H23N2O+
Molecular Weight283.39 g/mol
Exact Mass283.18
IUPAC Name4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide
SMILESCCc1cc[n+](NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H22N2O/c1-5-14-10-12-20(13-11-14)19-17(21)15-6-8-16(9-7-15)18(2,3)4/h6-13H,5H2,1-4H3/p+1
InChIKeyLBCASUNBPOTULN-UHFFFAOYSA-O
XLogP3.22
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylpyridin-1-ium-1-yl)-4-fluorobenzamide
CID 10728971
4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide
CID 10566473
4-tert-butyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzamide
CID 42643768
1-tert-butyl-4-ethylbenzene
CID 157359507
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
4-tert-butylbenzohydrazide;hydrochloride
CID 175372968
4-tert-butyl-N-[(2,5-diethylphenyl)methyl]benzamide
CID 100668816
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
ethane;4-ethyl-N-propylbenzamide
CID 142831348
butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene
CID 142361555
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
CID 172553263
CID 172553263

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide (CID 10493186) is 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide is CCc1cc[n+](NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide?
The InChIKey is LBCASUNBPOTULN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O/c1-5-14-10-12-20(13-11-14)19-17(21)15-6-8-16(9-7-15)18(2,3)4/h6-13H,5H2,1-4H3/p+1.
What are the key properties of 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide?
4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide has a molecular weight of 283.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide is sourced from PubChem (CID 10493186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).