N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide

C27H33N5O4 — CID 154774772

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide (PubChem CID 154774772) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide
• PubChem CID: 154774772
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide
• SMILES: CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C=Cc1cc(C)n(-c2ccnn2C(C)C)c1C
• InChI: InChI=1S/C27H33N5O4/c1-6-30(17-25(33)29-22-8-9-23-24(16-22)36-14-13-35-23)27(34)10-7-21-15-19(4)31(20(21)5)26-11-12-28-32(26)18(2)3/h7-12,15-16,18H,6,13-14,17H2,1-5H3,(H,29,33)
• InChIKey: VBZWAMRJFNZMNJ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide?

The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide (CID 154774772) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide.

What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide?

The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C=Cc1cc(C)n(-c2ccnn2C(C)C)c1C.

What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide?

The InChIKey is VBZWAMRJFNZMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-6-30(17-25(33)29-22-8-9-23-24(16-22)36-14-13-35-23)27(34)10-7-21-15-19(4)31(20(21)5)26-11-12-28-32(26)18(2)3/h7-12,15-16,18H,6,13-14,17H2,1-5H3,(H,29,33).

What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide?

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide has a molecular weight of 491.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide is sourced from PubChem (CID 154774772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).