N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide

C30H36N4O6 — CID 5189771

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 5189771) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 5189771
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(NC(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)c(C)c1
• InChI: InChI=1S/C30H36N4O6/c1-22-5-7-26(23(2)16-22)31-30(36)33(10-9-32-11-14-37-15-12-32)20-29(35)34(19-25-4-3-13-38-25)18-24-6-8-27-28(17-24)40-21-39-27/h3-8,13,16-17H,9-12,14-15,18-21H2,1-2H3,(H,31,36)
• InChIKey: HMNXQCQKIQBCSO-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 96.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide (CID 5189771) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide is Cc1ccc(NC(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)c(C)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is HMNXQCQKIQBCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-22-5-7-26(23(2)16-22)31-30(36)33(10-9-32-11-14-37-15-12-32)20-29(35)34(19-25-4-3-13-38-25)18-24-6-8-27-28(17-24)40-21-39-27/h3-8,13,16-17H,9-12,14-15,18-21H2,1-2H3,(H,31,36).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 548.64 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 5189771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).