2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C30H39N3O4S — CID 3273467

About 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3273467) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3273467
• Molecular Formula: C30H39N3O4S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.27
• IUPAC Name: 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCc1ccccc1NC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(C)CC
• InChI: InChI=1S/C30H39N3O4S/c1-6-22(3)33(30(35)31-26-13-9-8-11-24(26)7-2)21-29(34)32(20-25-12-10-18-38-25)17-16-23-14-15-27(36-4)28(19-23)37-5/h8-15,18-19,22H,6-7,16-17,20-21H2,1-5H3,(H,31,35)
• InChIKey: AXKXNJNXYJICFM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3273467) is 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCc1ccccc1NC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(C)CC.

What is the InChIKey of 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is AXKXNJNXYJICFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4S/c1-6-22(3)33(30(35)31-26-13-9-8-11-24(26)7-2)21-29(34)32(20-25-12-10-18-38-25)17-16-23-14-15-27(36-4)28(19-23)37-5/h8-15,18-19,22H,6-7,16-17,20-21H2,1-5H3,(H,31,35).

What are the key properties of 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 537.73 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3273467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).