(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

C23H26Cl2N2O4 — CID 100515868

About (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100515868) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
• PubChem CID: 100515868
• Molecular Formula: C23H26Cl2N2O4
• Molecular Weight: 465.38 g/mol
• Exact Mass: 464.13
• IUPAC Name: (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26Cl2N2O4/c1-3-11-26-23(29)15(2)27(13-17-18(24)5-4-6-19(17)25)22(28)10-8-16-7-9-20-21(12-16)31-14-30-20/h4-7,9,12,15H,3,8,10-11,13-14H2,1-2H3,(H,26,29)/t15-/m1/s1
• InChIKey: ODELBRVCSBVEJM-OAHLLOKOSA-N
• XLogP: 4.60
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.38
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?

The IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100515868) is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

What is the SMILES notation for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?

The canonical SMILES for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2.

What is the InChIKey of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?

The InChIKey is ODELBRVCSBVEJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c1-3-11-26-23(29)15(2)27(13-17-18(24)5-4-6-19(17)25)22(28)10-8-16-7-9-20-21(12-16)31-14-30-20/h4-7,9,12,15H,3,8,10-11,13-14H2,1-2H3,(H,26,29)/t15-/m1/s1.

What are the key properties of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 465.38 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100515868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).