N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide

C27H37N3O6 — CID 5086128

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 5086128) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
• PubChem CID: 5086128
• Molecular Formula: C27H37N3O6
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.27
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)C(C)(C)C)o1
• InChI: InChI=1S/C27H37N3O6/c1-20-5-7-22(36-20)17-30(16-21-6-8-23-24(15-21)35-19-34-23)25(31)18-29(26(32)27(2,3)4)10-9-28-11-13-33-14-12-28/h5-8,15H,9-14,16-19H2,1-4H3
• InChIKey: GUBOVNXTDURLGK-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide (CID 5086128) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)C(C)(C)C)o1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide?

The InChIKey is GUBOVNXTDURLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-20-5-7-22(36-20)17-30(16-21-6-8-23-24(15-21)35-19-34-23)25(31)18-29(26(32)27(2,3)4)10-9-28-11-13-33-14-12-28/h5-8,15H,9-14,16-19H2,1-4H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 499.61 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 5086128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).