2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide

C32H33N7O4 — CID 4534815

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 4534815) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 4534815
• Molecular Formula: C32H33N7O4
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.26
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: COc1ccc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1OC
• InChI: InChI=1S/C32H33N7O4/c1-37(2)25-14-12-24(13-15-25)34-32(41)31(23-11-16-28(42-3)29(18-23)43-4)38(20-22-8-7-17-33-19-22)30(40)21-39-27-10-6-5-9-26(27)35-36-39/h5-19,31H,20-21H2,1-4H3,(H,34,41)
• InChIKey: CWJYDFWXICDGQO-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide (CID 4534815) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide is COc1ccc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1OC.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is CWJYDFWXICDGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4/c1-37(2)25-14-12-24(13-15-25)34-32(41)31(23-11-16-28(42-3)29(18-23)43-4)38(20-22-8-7-17-33-19-22)30(40)21-39-27-10-6-5-9-26(27)35-36-39/h5-19,31H,20-21H2,1-4H3,(H,34,41).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 579.66 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 4534815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).