3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide

C20H15BrN2O2 — CID 90580109

IUPAC3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
SMILESO=C(NCC#CCOc1ccc2cccnc2c1)c1cccc(Br)c1
InChIInChI=1S/C20H15BrN2O2/c21-17-7-3-5-16(13-17)20(24)23-10-1-2-12-25-18-9-8-15-6-4-11-22-19(15)14-18/h3-9,11,13-14H,10,12H2,(H,23,24)
InChIKeyIHNQEFLEEMJQLC-UHFFFAOYSA-N
MW395.26 g/mol
LogP3.81
Rot. Bonds4

About 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide

3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide (PubChem CID 90580109) has the molecular formula C20H15BrN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
PubChem CID90580109
Molecular FormulaC20H15BrN2O2
Molecular Weight395.26 g/mol
Exact Mass394.03
IUPAC Name3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
SMILESO=C(NCC#CCOc1ccc2cccnc2c1)c1cccc(Br)c1
InChIInChI=1S/C20H15BrN2O2/c21-17-7-3-5-16(13-17)20(24)23-10-1-2-12-25-18-9-8-15-6-4-11-22-19(15)14-18/h3-9,11,13-14H,10,12H2,(H,23,24)
InChIKeyIHNQEFLEEMJQLC-UHFFFAOYSA-N
XLogP3.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
CID 90580027
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
2-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580105
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580096
2-(4-ethoxyphenoxy)-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580148
3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580076
2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580039
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90576394
1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580295
4-(4-chlorophenyl)-4-oxo-N-(4-quinolin-7-yloxybut-2-ynyl)butanamide
CID 90580032

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
The IUPAC name of 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide (CID 90580109) is 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide.
What is the SMILES notation for 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
The canonical SMILES for 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide is O=C(NCC#CCOc1ccc2cccnc2c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
The InChIKey is IHNQEFLEEMJQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2/c21-17-7-3-5-16(13-17)20(24)23-10-1-2-12-25-18-9-8-15-6-4-11-22-19(15)14-18/h3-9,11,13-14H,10,12H2,(H,23,24).
What are the key properties of 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide has a molecular weight of 395.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide is sourced from PubChem (CID 90580109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).