2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide

C30H31N5O4 — CID 3198219

About 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide

2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide (PubChem CID 3198219) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 3198219
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)c1
• InChI: InChI=1S/C30H31N5O4/c1-20(36)21-14-16-24(17-15-21)35(28(37)19-34-27-13-6-5-12-26(27)32-33-34)29(22-8-7-11-25(18-22)39-2)30(38)31-23-9-3-4-10-23/h5-8,11-18,23,29H,3-4,9-10,19H2,1-2H3,(H,31,38)
• InChIKey: LEQATFJQCFIOCW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide (CID 3198219) is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)c1.

What is the InChIKey of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is LEQATFJQCFIOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-20(36)21-14-16-24(17-15-21)35(28(37)19-34-27-13-6-5-12-26(27)32-33-34)29(22-8-7-11-25(18-22)39-2)30(38)31-23-9-3-4-10-23/h5-8,11-18,23,29H,3-4,9-10,19H2,1-2H3,(H,31,38).

What are the key properties of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide?

2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 525.61 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3198219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).