N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide

C26H20ClN3O5 — CID 55768529

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide
SMILESO=C(COc1ccc(Cl)c2cccnc12)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H20ClN3O5/c27-19-8-10-22(25-17(19)5-3-11-28-25)33-14-24(31)30-20-6-2-1-4-18(20)26(32)29-13-16-7-9-21-23(12-16)35-15-34-21/h1-12H,13-15H2,(H,29,32)(H,30,31)
InChIKeyPJOQJMNOORIJGQ-UHFFFAOYSA-N
MW489.92 g/mol
LogP4.56
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide (PubChem CID 55768529) has the molecular formula C26H20ClN3O5 and a molecular weight of 489.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide
PubChem CID55768529
Molecular FormulaC26H20ClN3O5
Molecular Weight489.92 g/mol
Exact Mass489.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide
SMILESO=C(COc1ccc(Cl)c2cccnc12)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H20ClN3O5/c27-19-8-10-22(25-17(19)5-3-11-28-25)33-14-24(31)30-20-6-2-1-4-18(20)26(32)29-13-16-7-9-21-23(12-16)35-15-34-21/h1-12H,13-15H2,(H,29,32)(H,30,31)
InChIKeyPJOQJMNOORIJGQ-UHFFFAOYSA-N
XLogP4.56
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetylphenyl)-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 8716322
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7981672
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 18077783
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 119680351
2-[(4-amino-3-methoxybutanoyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 120586777
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 39965923
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzamide
CID 9113968
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7685249

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide (CID 55768529) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide is O=C(COc1ccc(Cl)c2cccnc12)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide?
The InChIKey is PJOQJMNOORIJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O5/c27-19-8-10-22(25-17(19)5-3-11-28-25)33-14-24(31)30-20-6-2-1-4-18(20)26(32)29-13-16-7-9-21-23(12-16)35-15-34-21/h1-12H,13-15H2,(H,29,32)(H,30,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide has a molecular weight of 489.92 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]benzamide is sourced from PubChem (CID 55768529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).