2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide

C32H31ClN6O3 — CID 4116358

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 4116358) has the molecular formula C32H31ClN6O3 and a molecular weight of 583.09 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 4116358
• Molecular Formula: C32H31ClN6O3
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H31ClN6O3/c1-37(2)26-16-14-25(15-17-26)34-32(41)31(23-10-12-24(33)13-11-23)38(20-22-8-18-27(42-3)19-9-22)30(40)21-39-29-7-5-4-6-28(29)35-36-39/h4-19,31H,20-21H2,1-3H3,(H,34,41)
• InChIKey: HRWDDHMUDKRVCL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide (CID 4116358) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is HRWDDHMUDKRVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O3/c1-37(2)26-16-14-25(15-17-26)34-32(41)31(23-10-12-24(33)13-11-23)38(20-22-8-18-27(42-3)19-9-22)30(40)21-39-29-7-5-4-6-28(29)35-36-39/h4-19,31H,20-21H2,1-3H3,(H,34,41).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 583.09 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 4116358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).