2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide

C21H20BrClN2O4 — CID 112832788

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESO=C(Cc1cc2c(cc1Br)OCCO2)Nc1cc(Cl)ccc1C(=O)N1CCCC1
InChIInChI=1S/C21H20BrClN2O4/c22-16-12-19-18(28-7-8-29-19)9-13(16)10-20(26)24-17-11-14(23)3-4-15(17)21(27)25-5-1-2-6-25/h3-4,9,11-12H,1-2,5-8,10H2,(H,24,26)
InChIKeyMRMPTGIHHBEMAH-UHFFFAOYSA-N
MW479.76 g/mol
LogP4.29
Rot. Bonds4

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 112832788) has the molecular formula C21H20BrClN2O4 and a molecular weight of 479.76 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID112832788
Molecular FormulaC21H20BrClN2O4
Molecular Weight479.76 g/mol
Exact Mass478.03
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESO=C(Cc1cc2c(cc1Br)OCCO2)Nc1cc(Cl)ccc1C(=O)N1CCCC1
InChIInChI=1S/C21H20BrClN2O4/c22-16-12-19-18(28-7-8-29-19)9-13(16)10-20(26)24-17-11-14(23)3-4-15(17)21(27)25-5-1-2-6-25/h3-4,9,11-12H,1-2,5-8,10H2,(H,24,26)
InChIKeyMRMPTGIHHBEMAH-UHFFFAOYSA-N
XLogP4.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.76
LogP ≤ 54.29
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-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55672468
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chlorophenyl)acetamide
CID 55386498
3-amino-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]propanamide
CID 119283029
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]acetamide
CID 55676703
3-amino-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 119283028
2-(4-chlorophenyl)sulfanyl-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 112760310
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 55727828
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 55386564
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dimethylphenyl)propanamide
CID 55777037
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 55873986
2-[5-chloro-2-(pyrrolidine-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide
CID 55896895
[4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 22493345

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 112832788) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide is O=C(Cc1cc2c(cc1Br)OCCO2)Nc1cc(Cl)ccc1C(=O)N1CCCC1.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is MRMPTGIHHBEMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O4/c22-16-12-19-18(28-7-8-29-19)9-13(16)10-20(26)24-17-11-14(23)3-4-15(17)21(27)25-5-1-2-6-25/h3-4,9,11-12H,1-2,5-8,10H2,(H,24,26).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 479.76 g/mol, XLogP of 4.29, 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-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 112832788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).