1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone

C18H16ClN2O+ — CID 3646531

IUPAC1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(C)[nH+]c3ccc(Cl)cc23)c1
InChIInChI=1S/C18H15ClN2O/c1-11-8-18(16-10-14(19)6-7-17(16)20-11)21-15-5-3-4-13(9-15)12(2)22/h3-10H,1-2H3,(H,20,21)/p+1
InChIKeyQNQRJFBLJCBKQK-UHFFFAOYSA-O
MW311.79 g/mol
LogP4.56
Rot. Bonds3

About 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone

1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone (PubChem CID 3646531) has the molecular formula C18H16ClN2O+ and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone
PubChem CID3646531
Molecular FormulaC18H16ClN2O+
Molecular Weight311.79 g/mol
Exact Mass311.09
IUPAC Name1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(C)[nH+]c3ccc(Cl)cc23)c1
InChIInChI=1S/C18H15ClN2O/c1-11-8-18(16-10-14(19)6-7-17(16)20-11)21-15-5-3-4-13(9-15)12(2)22/h3-10H,1-2H3,(H,20,21)/p+1
InChIKeyQNQRJFBLJCBKQK-UHFFFAOYSA-O
XLogP4.56
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride
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CID 61346467
N-(3-acetylphenyl)-6-(4-chloro-2-methylanilino)pyridazine-3-carboxamide
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1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112929961
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
N-(3-acetylphenyl)-2-(4-chloroanilino)acetamide
CID 26506544
N-(3-acetylphenyl)-5-chloro-1H-indole-3-carboxamide
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6-(3-acetylanilino)-N-(5-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109358400
ethyl 6-chloro-4-(3-chloroanilino)quinoline-2-carboxylate
CID 46507263
3-(3-acetylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038513
2-N-(3-acetylphenyl)-6-N-(3-chlorophenyl)pyridine-2,6-dicarboxamide
CID 109100836
N-(3-acetylphenyl)-2-(3-chlorophenyl)-2-methylpropanamide
CID 110438653

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone (CID 3646531) is 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(C)[nH+]c3ccc(Cl)cc23)c1.
What is the InChIKey of 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone?
The InChIKey is QNQRJFBLJCBKQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15ClN2O/c1-11-8-18(16-10-14(19)6-7-17(16)20-11)21-15-5-3-4-13(9-15)12(2)22/h3-10H,1-2H3,(H,20,21)/p+1.
What are the key properties of 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone?
1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone has a molecular weight of 311.79 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 3646531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).