4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide

C33H47N5O3 — CID 46917563

About 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide

4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide (PubChem CID 46917563) has the molecular formula C33H47N5O3 and a molecular weight of 561.77 g/mol. Its IUPAC name is 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide
• PubChem CID: 46917563
• Molecular Formula: C33H47N5O3
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.37
• IUPAC Name: 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide
• SMILES: CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2OC)nn1
• InChI: InChI=1S/C33H47N5O3/c1-4-6-20-38-25-29(35-36-38)14-11-21-41-31-16-15-28(24-32(31)40-3)33(39)34-17-9-10-19-37(18-5-2)30-22-26-12-7-8-13-27(26)23-30/h7-8,12-13,15-16,24-25,30H,4-6,9-11,14,17-23H2,1-3H3,(H,34,39)
• InChIKey: SHGYUZFUKMSIQE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide?

The IUPAC name of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide (CID 46917563) is 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide?

The canonical SMILES for 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide is CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2OC)nn1.

What is the InChIKey of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide?

The InChIKey is SHGYUZFUKMSIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O3/c1-4-6-20-38-25-29(35-36-38)14-11-21-41-31-16-15-28(24-32(31)40-3)33(39)34-17-9-10-19-37(18-5-2)30-22-26-12-7-8-13-27(26)23-30/h7-8,12-13,15-16,24-25,30H,4-6,9-11,14,17-23H2,1-3H3,(H,34,39).

What are the key properties of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide?

4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide has a molecular weight of 561.77 g/mol, XLogP of 5.49, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxybenzamide is sourced from PubChem (CID 46917563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).