N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide

C26H31N3O4 — CID 42928010

About N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide

N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide (PubChem CID 42928010) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide
• PubChem CID: 42928010
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide
• SMILES: O=C(NC1CCN(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1)c1ccccc1
• InChI: InChI=1S/C26H31N3O4/c30-25(18-28-13-10-21(11-14-28)27-26(31)19-5-2-1-3-6-19)29-12-4-7-22(29)20-8-9-23-24(17-20)33-16-15-32-23/h1-3,5-6,8-9,17,21-22H,4,7,10-16,18H2,(H,27,31)
• InChIKey: DCLGBEHNJFWSTI-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide?

The IUPAC name of N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide (CID 42928010) is N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide?

The canonical SMILES for N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide is O=C(NC1CCN(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1)c1ccccc1.

What is the InChIKey of N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide?

The InChIKey is DCLGBEHNJFWSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-25(18-28-13-10-21(11-14-28)27-26(31)19-5-2-1-3-6-19)29-12-4-7-22(29)20-8-9-23-24(17-20)33-16-15-32-23/h1-3,5-6,8-9,17,21-22H,4,7,10-16,18H2,(H,27,31).

What are the key properties of N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide?

N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide has a molecular weight of 449.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 42928010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).