4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

C32H46N6O4 — CID 56833463

About 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide (PubChem CID 56833463) has the molecular formula C32H46N6O4 and a molecular weight of 578.76 g/mol. Its IUPAC name is 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
• PubChem CID: 56833463
• Molecular Formula: C32H46N6O4
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.36
• IUPAC Name: 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
• SMILES: CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
• InChI: InChI=1S/C32H46N6O4/c1-4-5-18-38-25-27(34-35-38)11-10-23-42-30-15-14-26(24-31(30)41-3)32(39)33-16-8-9-17-36-19-21-37(22-20-36)28-12-6-7-13-29(28)40-2/h6-7,12-15,24-25H,4-5,8-11,16-23H2,1-3H3,(H,33,39)
• InChIKey: ROYIVTSMYARVGE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?

The IUPAC name of 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide (CID 56833463) is 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide.

What is the SMILES notation for 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?

The canonical SMILES for 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide is CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2OC)nn1.

What is the InChIKey of 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?

The InChIKey is ROYIVTSMYARVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O4/c1-4-5-18-38-25-27(34-35-38)11-10-23-42-30-15-14-26(24-31(30)41-3)32(39)33-16-8-9-17-36-19-21-37(22-20-36)28-12-6-7-13-29(28)40-2/h6-7,12-15,24-25H,4-5,8-11,16-23H2,1-3H3,(H,33,39).

What are the key properties of 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?

4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide has a molecular weight of 578.76 g/mol, XLogP of 4.44, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 56833463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).