N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide

C27H34N2O5 — CID 5169418

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide (PubChem CID 5169418) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide
• PubChem CID: 5169418
• Molecular Formula: C27H34N2O5
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.25
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C27H34N2O5/c1-3-14-28(26(30)13-10-21-6-4-5-7-21)18-27(31)29(17-23-11-8-20(2)34-23)16-22-9-12-24-25(15-22)33-19-32-24/h3,8-9,11-12,15,21H,1,4-7,10,13-14,16-19H2,2H3
• InChIKey: SGPSQGFOMIAKBS-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide (CID 5169418) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)CCC1CCCC1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide?

The InChIKey is SGPSQGFOMIAKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-3-14-28(26(30)13-10-21-6-4-5-7-21)18-27(31)29(17-23-11-8-20(2)34-23)16-22-9-12-24-25(15-22)33-19-32-24/h3,8-9,11-12,15,21H,1,4-7,10,13-14,16-19H2,2H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide has a molecular weight of 466.58 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 5169418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).