N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide

C21H19BrN2O4 — CID 164865661

IUPACN-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccc2c(c1)OCO2)c1cc(Br)c2cccnc2c1O
InChIInChI=1S/C21H19BrN2O4/c1-2-4-18(25)24-19(12-6-7-16-17(9-12)28-11-27-16)14-10-15(22)13-5-3-8-23-20(13)21(14)26/h3,5-10,19,26H,2,4,11H2,1H3,(H,24,25)
InChIKeyXMASRYROLUZGOE-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.44
Rot. Bonds5

About N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide

N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide (PubChem CID 164865661) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide
PubChem CID164865661
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC NameN-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccc2c(c1)OCO2)c1cc(Br)c2cccnc2c1O
InChIInChI=1S/C21H19BrN2O4/c1-2-4-18(25)24-19(12-6-7-16-17(9-12)28-11-27-16)14-10-15(22)13-5-3-8-23-20(13)21(14)26/h3,5-10,19,26H,2,4,11H2,1H3,(H,24,25)
InChIKeyXMASRYROLUZGOE-UHFFFAOYSA-N
XLogP4.44
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
CID 1084497
2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide
CID 171434000
N-[(8-hydroxy-5-methylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865676
[(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid
CID 174225121
N-[(5-acetyl-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865631
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3-methoxyphenyl)methyl]butanamide
CID 164865561
N-[(8-hydroxy-5-pyrrolidin-1-ylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865667
N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-2-ylmethyl]butanamide
CID 164865703
N-[(R)-furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]butanamide
CID 767453
N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]butanamide
CID 7064514
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 92849369

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide?
The IUPAC name of N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide (CID 164865661) is N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide.
What is the SMILES notation for N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide?
The canonical SMILES for N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide is CCCC(=O)NC(c1ccc2c(c1)OCO2)c1cc(Br)c2cccnc2c1O.
What is the InChIKey of N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide?
The InChIKey is XMASRYROLUZGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-2-4-18(25)24-19(12-6-7-16-17(9-12)28-11-27-16)14-10-15(22)13-5-3-8-23-20(13)21(14)26/h3,5-10,19,26H,2,4,11H2,1H3,(H,24,25).
What are the key properties of N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide?
N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide has a molecular weight of 443.30 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide is sourced from PubChem (CID 164865661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).