N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide

C18H18BrNO3 — CID 110374384

IUPACN-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
SMILESCC(CC(=O)Nc1cccc(Br)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18BrNO3/c1-12(9-18(21)20-15-4-2-3-14(19)11-15)13-5-6-16-17(10-13)23-8-7-22-16/h2-6,10-12H,7-9H2,1H3,(H,20,21)
InChIKeyMEEJNQJNOFQAAG-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.35
Rot. Bonds4

About N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide

N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide (PubChem CID 110374384) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
PubChem CID110374384
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC NameN-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
SMILESCC(CC(=O)Nc1cccc(Br)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18BrNO3/c1-12(9-18(21)20-15-4-2-3-14(19)11-15)13-5-6-16-17(10-13)23-8-7-22-16/h2-6,10-12H,7-9H2,1H3,(H,20,21)
InChIKeyMEEJNQJNOFQAAG-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate
CID 110374375
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)butanamide
CID 110374361
N-(3-bromophenyl)-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 108987680
N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374464
N-(3-acetamidophenyl)-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110297543
2-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 60616411
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619466
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217528
N-(3-bromophenyl)-3-(ethylamino)butanamide
CID 62838058

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The IUPAC name of N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide (CID 110374384) is N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The canonical SMILES for N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide is CC(CC(=O)Nc1cccc(Br)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The InChIKey is MEEJNQJNOFQAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-12(9-18(21)20-15-4-2-3-14(19)11-15)13-5-6-16-17(10-13)23-8-7-22-16/h2-6,10-12H,7-9H2,1H3,(H,20,21).
What are the key properties of N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide has a molecular weight of 376.25 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide is sourced from PubChem (CID 110374384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).