N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane

C22H22BrClN2O2 — CID 155732148

IUPACN-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane
SMILESCC.CN(CCc1cc2ccc(Br)cc2nc1Cl)C(=O)c1ccccc1C=O
InChIInChI=1S/C20H16BrClN2O2.C2H6/c1-24(20(26)17-5-3-2-4-15(17)12-25)9-8-14-10-13-6-7-16(21)11-18(13)23-19(14)22;1-2/h2-7,10-12H,8-9H2,1H3;1-2H3
InChIKeyFSCUWFSHSAEMNH-UHFFFAOYSA-N
MW461.79 g/mol
LogP5.80
Rot. Bonds5

About N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane

N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane (PubChem CID 155732148) has the molecular formula C22H22BrClN2O2 and a molecular weight of 461.79 g/mol. Its IUPAC name is N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane.

Molecular Properties

Compound NameN-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane
PubChem CID155732148
Molecular FormulaC22H22BrClN2O2
Molecular Weight461.79 g/mol
Exact Mass460.06
IUPAC NameN-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane
SMILESCC.CN(CCc1cc2ccc(Br)cc2nc1Cl)C(=O)c1ccccc1C=O
InChIInChI=1S/C20H16BrClN2O2.C2H6/c1-24(20(26)17-5-3-2-4-15(17)12-25)9-8-14-10-13-6-7-16(21)11-18(13)23-19(14)22;1-2/h2-7,10-12H,8-9H2,1H3;1-2H3
InChIKeyFSCUWFSHSAEMNH-UHFFFAOYSA-N
XLogP5.80
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.79
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-bromo-2-chloro-N-methylquinoline-3-carbohydrazide
CID 155362959
ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 165403293
2-formyl-N-heptyl-N-methylbenzamide
CID 144774360
N'-(4-bromophenyl)-2-formyl-N-methylbenzohydrazide
CID 144653099
N-[3-[benzyl(ethyl)amino]propyl]-2-formyl-N-methylbenzamide
CID 139304498
N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide
CID 130371515
N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide
CID 134558768
ethoxy-[5-[(2-formylbenzoyl)-methylamino]pentyl]-oxophosphanium
CID 170966342
5-bromo-2-chloro-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79036874
N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide
CID 146252180
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate
CID 132598134

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane?
The IUPAC name of N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane (CID 155732148) is N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane.
What is the SMILES notation for N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane?
The canonical SMILES for N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane is CC.CN(CCc1cc2ccc(Br)cc2nc1Cl)C(=O)c1ccccc1C=O.
What is the InChIKey of N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane?
The InChIKey is FSCUWFSHSAEMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O2.C2H6/c1-24(20(26)17-5-3-2-4-15(17)12-25)9-8-14-10-13-6-7-16(21)11-18(13)23-19(14)22;1-2/h2-7,10-12H,8-9H2,1H3;1-2H3.
What are the key properties of N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane?
N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane has a molecular weight of 461.79 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane is sourced from PubChem (CID 155732148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).