N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

C22H22BrNO4 — CID 52572835

IUPACN-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N(Cc1cccc(Br)c1)C1CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22BrNO4/c23-17-3-1-2-15(12-17)14-24(18-5-6-18)22(26)9-7-19(25)16-4-8-20-21(13-16)28-11-10-27-20/h1-4,8,12-13,18H,5-7,9-11,14H2
InChIKeyFFVVTUMDGOICNH-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.37
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (PubChem CID 52572835) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
PubChem CID52572835
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N(Cc1cccc(Br)c1)C1CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22BrNO4/c23-17-3-1-2-15(12-17)14-24(18-5-6-18)22(26)9-7-19(25)16-4-8-20-21(13-16)28-11-10-27-20/h1-4,8,12-13,18H,5-7,9-11,14H2
InChIKeyFFVVTUMDGOICNH-UHFFFAOYSA-N
XLogP4.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide with MolForge

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Related Compounds

N,N-dibenzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55334437
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 39362122
N'-[(3-bromophenyl)methyl]-N'-cyclopropyl-N,N-dipropylpentanediamide
CID 56539357
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide;hydrochloride
CID 119715240
3-(2-aminophenyl)-N-[(3-bromophenyl)methyl]-N-cyclopropylpropanamide;hydrochloride
CID 120608805
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide
CID 55594001
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate
CID 78829795
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-hydroxybenzamide
CID 112817182

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (CID 52572835) is N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is O=C(CCC(=O)N(Cc1cccc(Br)c1)C1CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The InChIKey is FFVVTUMDGOICNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4/c23-17-3-1-2-15(12-17)14-24(18-5-6-18)22(26)9-7-19(25)16-4-8-20-21(13-16)28-11-10-27-20/h1-4,8,12-13,18H,5-7,9-11,14H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide has a molecular weight of 444.33 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is sourced from PubChem (CID 52572835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).