(2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide

C25H30Cl2N2O4 — CID 100603373

About (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide (PubChem CID 100603373) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide
• PubChem CID: 100603373
• Molecular Formula: C25H30Cl2N2O4
• Molecular Weight: 493.43 g/mol
• Exact Mass: 492.16
• IUPAC Name: (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H30Cl2N2O4/c1-3-12-28-25(31)21(4-2)29(16-18-19(26)6-5-7-20(18)27)24(30)11-9-17-8-10-22-23(15-17)33-14-13-32-22/h5-8,10,15,21H,3-4,9,11-14,16H2,1-2H3,(H,28,31)/t21-/m0/s1
• InChIKey: ATPAWXOXNLFEFO-NRFANRHFSA-N
• XLogP: 5.03
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide (CID 100603373) is (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide.

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

The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is ATPAWXOXNLFEFO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-3-12-28-25(31)21(4-2)29(16-18-19(26)6-5-7-20(18)27)24(30)11-9-17-8-10-22-23(15-17)33-14-13-32-22/h5-8,10,15,21H,3-4,9,11-14,16H2,1-2H3,(H,28,31)/t21-/m0/s1.

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

(2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide has a molecular weight of 493.43 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100603373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).