(E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

C25H28N2O5 — CID 55943474

About (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 55943474) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 55943474
• Molecular Formula: C25H28N2O5
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.20
• IUPAC Name: (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C25H28N2O5/c1-17(26-24(28)12-7-18-5-9-20(30-2)10-6-18)25(29)27-13-3-4-21(27)19-8-11-22-23(16-19)32-15-14-31-22/h5-12,16-17,21H,3-4,13-15H2,1-2H3,(H,26,28)/b12-7+/t17-,21?/m0/s1
• InChIKey: HATDKUWKJQTPJR-RMKRVXDLSA-N
• XLogP: 3.35
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 55943474) is (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is HATDKUWKJQTPJR-RMKRVXDLSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-17(26-24(28)12-7-18-5-9-20(30-2)10-6-18)25(29)27-13-3-4-21(27)19-8-11-22-23(16-19)32-15-14-31-22/h5-12,16-17,21H,3-4,13-15H2,1-2H3,(H,26,28)/b12-7+/t17-,21?/m0/s1.

What are the key properties of (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

(E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 436.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55943474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).