N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide

C25H30Cl2N2O4 — CID 132945390

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

N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide (PubChem CID 132945390) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
• PubChem CID: 132945390
• Molecular Formula: C25H30Cl2N2O4
• Molecular Weight: 493.43 g/mol
• Exact Mass: 492.16
• IUPAC Name: N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H30Cl2N2O4/c1-16(24(31)28-25(2,3)4)29(15-18-7-8-19(26)14-20(18)27)23(30)10-6-17-5-9-21-22(13-17)33-12-11-32-21/h5,7-9,13-14,16H,6,10-12,15H2,1-4H3,(H,28,31)
• InChIKey: QXGUDSPHUBJNKB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• 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 N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide?

The IUPAC name of N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide (CID 132945390) is N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide.

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

The canonical SMILES for N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2.

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

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

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

N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide has a molecular weight of 493.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide is sourced from PubChem (CID 132945390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).