2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide

C22H23BrN2O4 — CID 55672468

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C22H23BrN2O4/c1-14-5-4-6-16(22(27)25-7-2-3-8-25)21(14)24-20(26)12-15-11-18-19(13-17(15)23)29-10-9-28-18/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,24,26)
InChIKeyGNHVGQCXUZJVTC-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.95
Rot. Bonds4

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 55672468) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID55672468
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C22H23BrN2O4/c1-14-5-4-6-16(22(27)25-7-2-3-8-25)21(14)24-20(26)12-15-11-18-19(13-17(15)23)29-10-9-28-18/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,24,26)
InChIKeyGNHVGQCXUZJVTC-UHFFFAOYSA-N
XLogP3.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 112832788
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dimethylphenyl)acetamide
CID 39966173
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]acetamide
CID 55676703
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78859648
N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 86980028
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 86980040
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95280116
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chlorophenyl)acetamide
CID 55386498
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55760731
2,5-dichloro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55643315
2,3,5,6-tetramethyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069442

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 55672468) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide is Cc1cccc(C(=O)N2CCCC2)c1NC(=O)Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is GNHVGQCXUZJVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-14-5-4-6-16(22(27)25-7-2-3-8-25)21(14)24-20(26)12-15-11-18-19(13-17(15)23)29-10-9-28-18/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,24,26).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 459.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 55672468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).