4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride

C19H17BrCl2N2O — CID 18436015

IUPAC4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride
SMILESCCc1c(NC(=O)c2ccc(Br)cc2)ccc2cc(CCl)cnc12.Cl
InChIInChI=1S/C19H16BrClN2O.ClH/c1-2-16-17(23-19(24)13-3-6-15(20)7-4-13)8-5-14-9-12(10-21)11-22-18(14)16;/h3-9,11H,2,10H2,1H3,(H,23,24);1H
InChIKeyYIJJKNQMWZRJIH-UHFFFAOYSA-N
MW440.17 g/mol
LogP5.97
Rot. Bonds4

About 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride

4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride (PubChem CID 18436015) has the molecular formula C19H17BrCl2N2O and a molecular weight of 440.17 g/mol. Its IUPAC name is 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride
PubChem CID18436015
Molecular FormulaC19H17BrCl2N2O
Molecular Weight440.17 g/mol
Exact Mass437.99
IUPAC Name4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride
SMILESCCc1c(NC(=O)c2ccc(Br)cc2)ccc2cc(CCl)cnc12.Cl
InChIInChI=1S/C19H16BrClN2O.ClH/c1-2-16-17(23-19(24)13-3-6-15(20)7-4-13)8-5-14-9-12(10-21)11-22-18(14)16;/h3-9,11H,2,10H2,1H3,(H,23,24);1H
InChIKeyYIJJKNQMWZRJIH-UHFFFAOYSA-N
XLogP5.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.17
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride?
The IUPAC name of 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride (CID 18436015) is 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride is CCc1c(NC(=O)c2ccc(Br)cc2)ccc2cc(CCl)cnc12.Cl.
What is the InChIKey of 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride?
The InChIKey is YIJJKNQMWZRJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O.ClH/c1-2-16-17(23-19(24)13-3-6-15(20)7-4-13)8-5-14-9-12(10-21)11-22-18(14)16;/h3-9,11H,2,10H2,1H3,(H,23,24);1H.
What are the key properties of 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride?
4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride has a molecular weight of 440.17 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(chloromethyl)-8-ethylquinolin-7-yl]benzamide;hydrochloride is sourced from PubChem (CID 18436015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).