2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide

C27H23BrN4O3 — CID 164946284

IUPAC2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(CC(=O)Nc3cccc4cccnc34)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C27H22N4O3.BrH/c1-34-21-13-11-19(12-14-21)25(32)16-30-18-31(24-10-3-2-9-23(24)30)17-26(33)29-22-8-4-6-20-7-5-15-28-27(20)22;/h2-15,18H,16-17H2,1H3;1H
InChIKeyPGVOGKXMMGPTSG-UHFFFAOYSA-N
MW531.41 g/mol
LogP1.01
Rot. Bonds7

About 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide

2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide (PubChem CID 164946284) has the molecular formula C27H23BrN4O3 and a molecular weight of 531.41 g/mol. Its IUPAC name is 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide.

Molecular Properties

Compound Name2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide
PubChem CID164946284
Molecular FormulaC27H23BrN4O3
Molecular Weight531.41 g/mol
Exact Mass530.10
IUPAC Name2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(CC(=O)Nc3cccc4cccnc34)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C27H22N4O3.BrH/c1-34-21-13-11-19(12-14-21)25(32)16-30-18-31(24-10-3-2-9-23(24)30)17-26(33)29-22-8-4-6-20-7-5-15-28-27(20)22;/h2-15,18H,16-17H2,1H3;1H
InChIKeyPGVOGKXMMGPTSG-UHFFFAOYSA-N
XLogP1.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-methoxyphenyl)-3-phenyl-N-quinolin-8-ylbut-3-enamide
CID 166440512
4-methoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 952487
N-(4-methoxyphenyl)-2-[(R)-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfinyl]acetamide
CID 51552903
2-(3-methyl-2-oxoquinolin-1-yl)-N-quinolin-8-ylacetamide
CID 110680398
methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
CID 108956372
1-(4-methoxyphenyl)-3-(quinolin-8-ylamino)prop-2-en-1-one
CID 598063
methyl 4-oxo-4-(quinolin-8-ylamino)butanoate
CID 47150813
N-[(4-methoxyphenyl)methyl]-N'-quinolin-8-yloxamide
CID 108508241
2-(2-methoxyethylamino)-N-quinolin-8-ylacetamide
CID 79282594
1-(4-methoxyphenyl)-3-(2-methoxy-3-pyridinyl)propane-1,3-dione
CID 86238841
2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid
CID 104569029
2-(5-fluoro-2-methoxyphenyl)-N-quinolin-8-ylacetamide
CID 110767221

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide?
The IUPAC name of 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide (CID 164946284) is 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide.
What is the SMILES notation for 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide?
The canonical SMILES for 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide is COc1ccc(C(=O)C[n+]2cn(CC(=O)Nc3cccc4cccnc34)c3ccccc32)cc1.[Br-].
What is the InChIKey of 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide?
The InChIKey is PGVOGKXMMGPTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3.BrH/c1-34-21-13-11-19(12-14-21)25(32)16-30-18-31(24-10-3-2-9-23(24)30)17-26(33)29-22-8-4-6-20-7-5-15-28-27(20)22;/h2-15,18H,16-17H2,1H3;1H.
What are the key properties of 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide?
2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide has a molecular weight of 531.41 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide is sourced from PubChem (CID 164946284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).