4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate

C37H48N4O7 — CID 91347499

About 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate

4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate (PubChem CID 91347499) has the molecular formula C37H48N4O7 and a molecular weight of 660.81 g/mol. Its IUPAC name is 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate
• PubChem CID: 91347499
• Molecular Formula: C37H48N4O7
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.35
• IUPAC Name: 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate
• SMILES: CCC(CC)NC(=O)Nc1ccc(ON(C(=O)c2ccc(OC3CCN(CCCCOC(C)=O)CC3)cc2)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C37H48N4O7/c1-5-29(6-2)38-37(44)39-30-16-19-34(35(26-30)45-4)48-41(31-12-8-7-9-13-31)36(43)28-14-17-32(18-15-28)47-33-20-23-40(24-21-33)22-10-11-25-46-27(3)42/h7-9,12-19,26,29,33H,5-6,10-11,20-25H2,1-4H3,(H2,38,39,44)
• InChIKey: BXQLNXGOJIATIT-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate?

The IUPAC name of 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate (CID 91347499) is 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate.

What is the SMILES notation for 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate?

The canonical SMILES for 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate is CCC(CC)NC(=O)Nc1ccc(ON(C(=O)c2ccc(OC3CCN(CCCCOC(C)=O)CC3)cc2)c2ccccc2)c(OC)c1.

What is the InChIKey of 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate?

The InChIKey is BXQLNXGOJIATIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O7/c1-5-29(6-2)38-37(44)39-30-16-19-34(35(26-30)45-4)48-41(31-12-8-7-9-13-31)36(43)28-14-17-32(18-15-28)47-33-20-23-40(24-21-33)22-10-11-25-46-27(3)42/h7-9,12-19,26,29,33H,5-6,10-11,20-25H2,1-4H3,(H2,38,39,44).

What are the key properties of 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate?

4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate has a molecular weight of 660.81 g/mol, XLogP of 6.83, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate is sourced from PubChem (CID 91347499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).