2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide

C29H31N5O4 — CID 3228327

About 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide

2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide (PubChem CID 3228327) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide
• PubChem CID: 3228327
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide
• SMILES: COc1cc(OC)cc(C(NC(=O)C(c2ccccc2)n2nnc3ccccc32)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C29H31N5O4/c1-37-22-16-20(17-23(18-22)38-2)26(28(35)30-21-12-6-7-13-21)31-29(36)27(19-10-4-3-5-11-19)34-25-15-9-8-14-24(25)32-33-34/h3-5,8-11,14-18,21,26-27H,6-7,12-13H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: RGMCGNLUIKZJHM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide?

The IUPAC name of 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide (CID 3228327) is 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide.

What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide?

The canonical SMILES for 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide is COc1cc(OC)cc(C(NC(=O)C(c2ccccc2)n2nnc3ccccc32)C(=O)NC2CCCC2)c1.

What is the InChIKey of 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide?

The InChIKey is RGMCGNLUIKZJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-37-22-16-20(17-23(18-22)38-2)26(28(35)30-21-12-6-7-13-21)31-29(36)27(19-10-4-3-5-11-19)34-25-15-9-8-14-24(25)32-33-34/h3-5,8-11,14-18,21,26-27H,6-7,12-13H2,1-2H3,(H,30,35)(H,31,36).

What are the key properties of 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide?

2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide has a molecular weight of 513.60 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 3228327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).