N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide

C28H29N3O6 — CID 46020083

About N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide

N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide (PubChem CID 46020083) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide
• PubChem CID: 46020083
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)NC(C(=O)NCc2ccco2)C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1
• InChI: InChI=1S/C28H29N3O6/c1-18-4-2-5-20(14-18)26(32)30-25(27(33)29-16-22-6-3-13-35-22)19-9-11-31(12-10-19)28(34)21-7-8-23-24(15-21)37-17-36-23/h2-8,13-15,19,25H,9-12,16-17H2,1H3,(H,29,33)(H,30,32)
• InChIKey: ANAPDLDESDPIED-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide?

The IUPAC name of N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide (CID 46020083) is N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide.

What is the SMILES notation for N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide?

The canonical SMILES for N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C(=O)NCc2ccco2)C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1.

What is the InChIKey of N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide?

The InChIKey is ANAPDLDESDPIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-18-4-2-5-20(14-18)26(32)30-25(27(33)29-16-22-6-3-13-35-22)19-9-11-31(12-10-19)28(34)21-7-8-23-24(15-21)37-17-36-23/h2-8,13-15,19,25H,9-12,16-17H2,1H3,(H,29,33)(H,30,32).

What are the key properties of N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide?

N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide has a molecular weight of 503.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 46020083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).