N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide

C17H20BrNO3 — CID 47060843

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide
SMILESCC(NC(=O)CC1C=CCC1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H20BrNO3/c1-11(19-17(20)8-12-4-2-3-5-12)13-9-15-16(10-14(13)18)22-7-6-21-15/h2,4,9-12H,3,5-8H2,1H3,(H,19,20)
InChIKeyWEZBOCCIDGBOEM-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.75
Rot. Bonds4

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide (PubChem CID 47060843) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide
PubChem CID47060843
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide
SMILESCC(NC(=O)CC1C=CCC1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H20BrNO3/c1-11(19-17(20)8-12-4-2-3-5-12)13-9-15-16(10-14(13)18)22-7-6-21-15/h2,4,9-12H,3,5-8H2,1H3,(H,19,20)
InChIKeyWEZBOCCIDGBOEM-UHFFFAOYSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-cyclopentylpropanamide
CID 55863109
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-bromophenyl)-4-oxobutanamide
CID 55945863
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 55946252
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
CID 119297700
2-[(2-cyclopent-2-en-1-ylacetyl)amino]propanoic acid
CID 24696738
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
2-[(1R)-cyclopent-2-en-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 30906754
(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120624260
(2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoic acid
CID 61155871
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide
CID 39271822

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide (CID 47060843) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide is CC(NC(=O)CC1C=CCC1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide?
The InChIKey is WEZBOCCIDGBOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-11(19-17(20)8-12-4-2-3-5-12)13-9-15-16(10-14(13)18)22-7-6-21-15/h2,4,9-12H,3,5-8H2,1H3,(H,19,20).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide has a molecular weight of 366.26 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide is sourced from PubChem (CID 47060843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).