N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide

C31H38N2O7 — CID 4037416

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4037416) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 4037416
• Molecular Formula: C31H38N2O7
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.27
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)o2)CC2CCCO2)cc1
• InChI: InChI=1S/C31H38N2O7/c1-22-7-11-27(40-22)20-32(16-15-23-8-14-28(37-3)29(18-23)38-4)30(34)21-33(19-26-6-5-17-39-26)31(35)24-9-12-25(36-2)13-10-24/h7-14,18,26H,5-6,15-17,19-21H2,1-4H3
• InChIKey: GZMXOFQMCZALEM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 90.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	4.51
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]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (CID 4037416) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(C(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)o2)CC2CCCO2)cc1.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is GZMXOFQMCZALEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-22-7-11-27(40-22)20-32(16-15-23-8-14-28(37-3)29(18-23)38-4)30(34)21-33(19-26-6-5-17-39-26)31(35)24-9-12-25(36-2)13-10-24/h7-14,18,26H,5-6,15-17,19-21H2,1-4H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 550.65 g/mol, XLogP of 4.51, 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]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4037416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).