4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide

C25H30N2O4 — CID 55736187

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide (PubChem CID 55736187) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
• PubChem CID: 55736187
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
• SMILES: CC1CCCCN1Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C25H30N2O4/c1-18-4-2-3-13-27(18)17-19-5-8-21(9-6-19)26-25(29)12-10-22(28)20-7-11-23-24(16-20)31-15-14-30-23/h5-9,11,16,18H,2-4,10,12-15,17H2,1H3,(H,26,29)
• InChIKey: UYOUEZQOUARVRY-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide (CID 55736187) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide is CC1CCCCN1Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide?

The InChIKey is UYOUEZQOUARVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18-4-2-3-13-27(18)17-19-5-8-21(9-6-19)26-25(29)12-10-22(28)20-7-11-23-24(16-20)31-15-14-30-23/h5-9,11,16,18H,2-4,10,12-15,17H2,1H3,(H,26,29).

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide?

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide has a molecular weight of 422.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide is sourced from PubChem (CID 55736187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).