N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide

C27H36N2O4 — CID 132717620

About N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide

N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132717620) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
• PubChem CID: 132717620
• Molecular Formula: C27H36N2O4
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.27
• IUPAC Name: N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H36N2O4/c1-5-20(4)28-27(31)23(6-2)29(18-22-10-8-7-9-19(22)3)26(30)14-12-21-11-13-24-25(17-21)33-16-15-32-24/h7-11,13,17,20,23H,5-6,12,14-16,18H2,1-4H3,(H,28,31)
• InChIKey: HGLIHQABJMNFBW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide?

The IUPAC name of N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide (CID 132717620) is N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2.

What is the InChIKey of N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide?

The InChIKey is HGLIHQABJMNFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-5-20(4)28-27(31)23(6-2)29(18-22-10-8-7-9-19(22)3)26(30)14-12-21-11-13-24-25(17-21)33-16-15-32-24/h7-11,13,17,20,23H,5-6,12,14-16,18H2,1-4H3,(H,28,31).

What are the key properties of N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide?

N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 452.60 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132717620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).