3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide

C16H15ClN2O2 — CID 90580076

IUPAC3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
SMILESO=C(CCCl)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C16H15ClN2O2/c17-8-7-16(20)19-9-1-2-11-21-14-6-5-13-4-3-10-18-15(13)12-14/h3-6,10,12H,7-9,11H2,(H,19,20)
InChIKeyJMOCHGDJINQHRV-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.36
Rot. Bonds5

About 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide

3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide (PubChem CID 90580076) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
PubChem CID90580076
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
SMILESO=C(CCCl)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C16H15ClN2O2/c17-8-7-16(20)19-9-1-2-11-21-14-6-5-13-4-3-10-18-15(13)12-14/h3-6,10,12H,7-9,11H2,(H,19,20)
InChIKeyJMOCHGDJINQHRV-UHFFFAOYSA-N
XLogP2.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-4-oxo-N-(4-quinolin-7-yloxybut-2-ynyl)butanamide
CID 90580032
3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580234
2-(4-ethoxyphenoxy)-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580148
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
2-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580105
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109
1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580295
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580096
2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580039
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580001
N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
CID 90580027

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide?
The IUPAC name of 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide (CID 90580076) is 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide.
What is the SMILES notation for 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide?
The canonical SMILES for 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide is O=C(CCCl)NCC#CCOc1ccc2cccnc2c1.
What is the InChIKey of 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide?
The InChIKey is JMOCHGDJINQHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-8-7-16(20)19-9-1-2-11-21-14-6-5-13-4-3-10-18-15(13)12-14/h3-6,10,12H,7-9,11H2,(H,19,20).
What are the key properties of 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide?
3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide has a molecular weight of 302.76 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide is sourced from PubChem (CID 90580076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).