2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C26H34N2O5 — CID 132718073

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132718073) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132718073
• Molecular Formula: C26H34N2O5
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.25
• IUPAC Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H34N2O5/c1-5-22(26(30)27-18(2)3)28(17-20-7-6-8-21(15-20)31-4)25(29)12-10-19-9-11-23-24(16-19)33-14-13-32-23/h6-9,11,15-16,18,22H,5,10,12-14,17H2,1-4H3,(H,27,30)
• InChIKey: XTQCNPCMHONIDE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132718073) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is XTQCNPCMHONIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-5-22(26(30)27-18(2)3)28(17-20-7-6-8-21(15-20)31-4)25(29)12-10-19-9-11-23-24(16-19)33-14-13-32-23/h6-9,11,15-16,18,22H,5,10,12-14,17H2,1-4H3,(H,27,30).

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

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 454.57 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132718073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).