N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide

C21H21N2O+ — CID 555196

IUPACN-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
SMILESCC[n+]1c(C=CN(C(C)=O)c2ccccc2)ccc2ccccc21
InChIInChI=1S/C21H21N2O/c1-3-22-20(14-13-18-9-7-8-12-21(18)22)15-16-23(17(2)24)19-10-5-4-6-11-19/h4-16H,3H2,1-2H3/q+1
InChIKeyQFCHEKKSNZVHLY-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.17
Rot. Bonds4

About N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide

N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide (PubChem CID 555196) has the molecular formula C21H21N2O+ and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
PubChem CID555196
Molecular FormulaC21H21N2O+
Molecular Weight317.41 g/mol
Exact Mass317.16
IUPAC NameN-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
SMILESCC[n+]1c(C=CN(C(C)=O)c2ccccc2)ccc2ccccc21
InChIInChI=1S/C21H21N2O/c1-3-22-20(14-13-18-9-7-8-12-21(18)22)15-16-23(17(2)24)19-10-5-4-6-11-19/h4-16H,3H2,1-2H3/q+1
InChIKeyQFCHEKKSNZVHLY-UHFFFAOYSA-N
XLogP4.17
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
CID 6453313
4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
CID 102497187
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
CID 59595288
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 136645914
N-[(1E,3E,5E)-6-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hexa-1,3,5-trienyl]-N-phenylacetamide
CID 135979530
N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
CID 20695756
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide
CID 54585822
N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide
CID 171128532

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide?
The IUPAC name of N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide (CID 555196) is N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide.
What is the SMILES notation for N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide?
The canonical SMILES for N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide is CC[n+]1c(C=CN(C(C)=O)c2ccccc2)ccc2ccccc21.
What is the InChIKey of N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide?
The InChIKey is QFCHEKKSNZVHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O/c1-3-22-20(14-13-18-9-7-8-12-21(18)22)15-16-23(17(2)24)19-10-5-4-6-11-19/h4-16H,3H2,1-2H3/q+1.
What are the key properties of N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide?
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide has a molecular weight of 317.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide is sourced from PubChem (CID 555196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).