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

C22H20N2O4 — CID 90580096

IUPAC2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
SMILESCOc1cccc(C(=O)NCC#CCOc2ccc3cccnc3c2)c1OC
InChIInChI=1S/C22H20N2O4/c1-26-20-9-5-8-18(21(20)27-2)22(25)24-12-3-4-14-28-17-11-10-16-7-6-13-23-19(16)15-17/h5-11,13,15H,12,14H2,1-2H3,(H,24,25)
InChIKeyLCRCLOQYOUEVEA-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.06
Rot. Bonds6

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

2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide (PubChem CID 90580096) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
PubChem CID90580096
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
SMILESCOc1cccc(C(=O)NCC#CCOc2ccc3cccnc3c2)c1OC
InChIInChI=1S/C22H20N2O4/c1-26-20-9-5-8-18(21(20)27-2)22(25)24-12-3-4-14-28-17-11-10-16-7-6-13-23-19(16)15-17/h5-11,13,15H,12,14H2,1-2H3,(H,24,25)
InChIKeyLCRCLOQYOUEVEA-UHFFFAOYSA-N
XLogP3.06
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580039
2-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580105
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580295
3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580076
N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
CID 90580027
2-(4-ethoxyphenoxy)-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580148
3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579692
3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580234
4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579786

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
The IUPAC name of 2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide (CID 90580096) is 2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
The canonical SMILES for 2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide is COc1cccc(C(=O)NCC#CCOc2ccc3cccnc3c2)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
The InChIKey is LCRCLOQYOUEVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-26-20-9-5-8-18(21(20)27-2)22(25)24-12-3-4-14-28-17-11-10-16-7-6-13-23-19(16)15-17/h5-11,13,15H,12,14H2,1-2H3,(H,24,25).
What are the key properties of 2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide has a molecular weight of 376.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide is sourced from PubChem (CID 90580096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).