N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide

C22H19BrN2O3 — CID 16573647

IUPACN-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C22H19BrN2O3/c23-18-11-21-20(27-14-28-21)10-16(18)13-24-19-9-5-4-8-17(19)22(26)25-12-15-6-2-1-3-7-15/h1-11,24H,12-14H2,(H,25,26)
InChIKeyVGAODXKLYZMBKT-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.72
Rot. Bonds6

About N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide

N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide (PubChem CID 16573647) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide
PubChem CID16573647
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC NameN-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C22H19BrN2O3/c23-18-11-21-20(27-14-28-21)10-16(18)13-24-19-9-5-4-8-17(19)22(26)25-12-15-6-2-1-3-7-15/h1-11,24H,12-14H2,(H,25,26)
InChIKeyVGAODXKLYZMBKT-UHFFFAOYSA-N
XLogP4.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide
CID 112801050
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline
CID 43393522
N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
CID 8966941
N-benzyl-2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]benzamide
CID 9347720
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
CID 17454038
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60535051
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline
CID 63453308
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7981672
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide
CID 101221566

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide?
The IUPAC name of N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide (CID 16573647) is N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide?
The canonical SMILES for N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide is O=C(NCc1ccccc1)c1ccccc1NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide?
The InChIKey is VGAODXKLYZMBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c23-18-11-21-20(27-14-28-21)10-16(18)13-24-19-9-5-4-8-17(19)22(26)25-12-15-6-2-1-3-7-15/h1-11,24H,12-14H2,(H,25,26).
What are the key properties of N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide?
N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide has a molecular weight of 439.31 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide is sourced from PubChem (CID 16573647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).