N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide

C31H35N3O5 — CID 4003325

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide (PubChem CID 4003325) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide
• PubChem CID: 4003325
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide
• SMILES: COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1OC
• InChI: InChI=1S/C31H35N3O5/c1-22(2)34(31(36)32-27-13-7-10-24-9-5-6-12-26(24)27)21-30(35)33(20-25-11-8-18-39-25)17-16-23-14-15-28(37-3)29(19-23)38-4/h5-15,18-19,22H,16-17,20-21H2,1-4H3,(H,32,36)
• InChIKey: SGCLSTRHUXVNQW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide (CID 4003325) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide is COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide?

The InChIKey is SGCLSTRHUXVNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-22(2)34(31(36)32-27-13-7-10-24-9-5-6-12-26(24)27)21-30(35)33(20-25-11-8-18-39-25)17-16-23-14-15-28(37-3)29(19-23)38-4/h5-15,18-19,22H,16-17,20-21H2,1-4H3,(H,32,36).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide has a molecular weight of 529.64 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide is sourced from PubChem (CID 4003325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).