2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

C25H30Cl2N2O4 — CID 132945376

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132945376) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
• PubChem CID: 132945376
• Molecular Formula: C25H30Cl2N2O4
• Molecular Weight: 493.43 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30Cl2N2O4/c1-5-20(24(31)28-25(2,3)4)29(14-17-6-9-18(26)19(27)12-17)23(30)11-8-16-7-10-21-22(13-16)33-15-32-21/h6-7,9-10,12-13,20H,5,8,11,14-15H2,1-4H3,(H,28,31)
• InChIKey: HQDXJYOGGRGJNY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132945376) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?

The InChIKey is HQDXJYOGGRGJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-5-20(24(31)28-25(2,3)4)29(14-17-6-9-18(26)19(27)12-17)23(30)11-8-16-7-10-21-22(13-16)33-15-32-21/h6-7,9-10,12-13,20H,5,8,11,14-15H2,1-4H3,(H,28,31).

What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 493.43 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132945376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).