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

C28H34Cl2N2O4 — CID 132624110

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

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide (PubChem CID 132624110) has the molecular formula C28H34Cl2N2O4 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide
• PubChem CID: 132624110
• Molecular Formula: C28H34Cl2N2O4
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.19
• IUPAC Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H34Cl2N2O4/c1-2-24(28(34)31-22-6-4-3-5-7-22)32(18-20-10-11-21(29)17-23(20)30)27(33)13-9-19-8-12-25-26(16-19)36-15-14-35-25/h8,10-12,16-17,22,24H,2-7,9,13-15,18H2,1H3,(H,31,34)
• InChIKey: SVWOZROCGFTAPA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide (CID 132624110) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide.

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

The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is SVWOZROCGFTAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O4/c1-2-24(28(34)31-22-6-4-3-5-7-22)32(18-20-10-11-21(29)17-23(20)30)27(33)13-9-19-8-12-25-26(16-19)36-15-14-35-25/h8,10-12,16-17,22,24H,2-7,9,13-15,18H2,1H3,(H,31,34).

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

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide has a molecular weight of 533.50 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide is sourced from PubChem (CID 132624110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).