(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide

C22H26N2O3 — CID 17412112

About (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide (PubChem CID 17412112) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
• PubChem CID: 17412112
• Molecular Formula: C22H26N2O3
• Molecular Weight: 366.46 g/mol
• Exact Mass: 366.19
• IUPAC Name: (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
• SMILES: Cc1cc(/C=C/C(=O)N(C)CC2COc3ccccc3O2)c(C)n1C1CC1
• InChI: InChI=1S/C22H26N2O3/c1-15-12-17(16(2)24(15)18-9-10-18)8-11-22(25)23(3)13-19-14-26-20-6-4-5-7-21(20)27-19/h4-8,11-12,18-19H,9-10,13-14H2,1-3H3/b11-8+
• InChIKey: SMKBDUBFAUZPNC-DHZHZOJOSA-N
• XLogP: 3.75
• TPSA: 43.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.46
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide?

The IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide (CID 17412112) is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide.

What is the SMILES notation for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide?

The canonical SMILES for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide is Cc1cc(/C=C/C(=O)N(C)CC2COc3ccccc3O2)c(C)n1C1CC1.

What is the InChIKey of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide?

The InChIKey is SMKBDUBFAUZPNC-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-12-17(16(2)24(15)18-9-10-18)8-11-22(25)23(3)13-19-14-26-20-6-4-5-7-21(20)27-19/h4-8,11-12,18-19H,9-10,13-14H2,1-3H3/b11-8+.

What are the key properties of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide?

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide has a molecular weight of 366.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 17412112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).