N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide

C21H19N3O4 — CID 110407450

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(CNC(=O)c1ccc(-n2cccc2)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19N3O4/c25-20(23-16-5-8-18-19(13-16)28-12-11-27-18)14-22-21(26)15-3-6-17(7-4-15)24-9-1-2-10-24/h1-10,13H,11-12,14H2,(H,22,26)(H,23,25)
InChIKeyLSPUEEQFKDFEJH-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.62
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide (PubChem CID 110407450) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide
PubChem CID110407450
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(CNC(=O)c1ccc(-n2cccc2)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19N3O4/c25-20(23-16-5-8-18-19(13-16)28-12-11-27-18)14-22-21(26)15-3-6-17(7-4-15)24-9-1-2-10-24/h1-10,13H,11-12,14H2,(H,22,26)(H,23,25)
InChIKeyLSPUEEQFKDFEJH-UHFFFAOYSA-N
XLogP2.62
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrol-1-ylbenzamide
CID 27649854
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
CID 42151409
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]furan-2-carboxamide
CID 6461351
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-benzamidoacetate
CID 4797469
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrol-1-ylacetamide
CID 110688633
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18108028
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,6-dimethoxybenzamide
CID 110370532
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1188835
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 110370533

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide (CID 110407450) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide is O=C(CNC(=O)c1ccc(-n2cccc2)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is LSPUEEQFKDFEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20(23-16-5-8-18-19(13-16)28-12-11-27-18)14-22-21(26)15-3-6-17(7-4-15)24-9-1-2-10-24/h1-10,13H,11-12,14H2,(H,22,26)(H,23,25).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 377.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 110407450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).