N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide

C30H45N3O6 — CID 3362458

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 3362458) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
• PubChem CID: 3362458
• Molecular Formula: C30H45N3O6
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.33
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)cc1OC
• InChI: InChI=1S/C30H45N3O6/c1-23-7-9-25(39-23)21-32(12-11-24-8-10-26(36-5)27(19-24)37-6)29(35)22-33(28(34)20-30(2,3)4)14-13-31-15-17-38-18-16-31/h7-10,19H,11-18,20-22H2,1-6H3
• InChIKey: UHHHDCOYPAIUFZ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide (CID 3362458) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?

The InChIKey is UHHHDCOYPAIUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O6/c1-23-7-9-25(39-23)21-32(12-11-24-8-10-26(36-5)27(19-24)37-6)29(35)22-33(28(34)20-30(2,3)4)14-13-31-15-17-38-18-16-31/h7-10,19H,11-18,20-22H2,1-6H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 543.71 g/mol, XLogP of 3.77, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 3362458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).