4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide

C34H49N5O4 — CID 122177645

About 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide

4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide (PubChem CID 122177645) has the molecular formula C34H49N5O4 and a molecular weight of 591.80 g/mol. Its IUPAC name is 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide
• PubChem CID: 122177645
• Molecular Formula: C34H49N5O4
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.38
• IUPAC Name: 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide
• SMILES: CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)[C@H]3CCc4c(O)cccc4C3)cc2OC)nn1
• InChI: InChI=1S/C34H49N5O4/c1-4-6-21-39-25-28(36-37-39)12-10-22-43-32-17-14-27(24-33(32)42-3)34(41)35-18-7-8-20-38(19-5-2)29-15-16-30-26(23-29)11-9-13-31(30)40/h9,11,13-14,17,24-25,29,40H,4-8,10,12,15-16,18-23H2,1-3H3,(H,35,41)/t29-/m0/s1
• InChIKey: OVKBSFKFSBQCLW-LJAQVGFWSA-N
• XLogP: 5.58
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide?

The IUPAC name of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide (CID 122177645) is 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide?

The canonical SMILES for 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide is CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)[C@H]3CCc4c(O)cccc4C3)cc2OC)nn1.

What is the InChIKey of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide?

The InChIKey is OVKBSFKFSBQCLW-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H49N5O4/c1-4-6-21-39-25-28(36-37-39)12-10-22-43-32-17-14-27(24-33(32)42-3)34(41)35-18-7-8-20-38(19-5-2)29-15-16-30-26(23-29)11-9-13-31(30)40/h9,11,13-14,17,24-25,29,40H,4-8,10,12,15-16,18-23H2,1-3H3,(H,35,41)/t29-/m0/s1.

What are the key properties of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide?

4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide has a molecular weight of 591.80 g/mol, XLogP of 5.58, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-3-methoxybenzamide is sourced from PubChem (CID 122177645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).