(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride

C28H37ClN2O3 — CID 162323533

About (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride

(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride (PubChem CID 162323533) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride
• PubChem CID: 162323533
• Molecular Formula: C28H37ClN2O3
• Molecular Weight: 485.07 g/mol
• Exact Mass: 484.25
• IUPAC Name: (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride
• SMILES: CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)CCCN2CCCC2)cc1.Cl
• InChI: InChI=1S/C28H36N2O3.ClH/c1-28(2,3)23-10-8-21(9-11-23)22(7-6-16-30-14-4-5-15-30)19-27(31)29-24-12-13-25-26(20-24)33-18-17-32-25;/h8-13,19-20H,4-7,14-18H2,1-3H3,(H,29,31);1H/b22-19+
• InChIKey: NVJKAYCIEMZYCZ-KWNKHXGFSA-N
• XLogP: 6.08
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.07
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
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-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride?

The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride (CID 162323533) is (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride.

What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride?

The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride is CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)CCCN2CCCC2)cc1.Cl.

What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride?

The InChIKey is NVJKAYCIEMZYCZ-KWNKHXGFSA-N. The full InChI is InChI=1S/C28H36N2O3.ClH/c1-28(2,3)23-10-8-21(9-11-23)22(7-6-16-30-14-4-5-15-30)19-27(31)29-24-12-13-25-26(20-24)33-18-17-32-25;/h8-13,19-20H,4-7,14-18H2,1-3H3,(H,29,31);1H/b22-19+;.

What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride?

(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride has a molecular weight of 485.07 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride is sourced from PubChem (CID 162323533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).