4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid

C32H38N4O6 — CID 23512113

About 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid

4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid (PubChem CID 23512113) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid
• PubChem CID: 23512113
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid
• SMILES: COc1cc(CC(=O)CNC(C)Oc2ccc(C(=O)O)cc2N2CCCCC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C32H38N4O6/c1-21-9-5-6-10-26(21)34-32(40)35-27-13-11-23(18-30(27)41-3)17-25(37)20-33-22(2)42-29-14-12-24(31(38)39)19-28(29)36-15-7-4-8-16-36/h5-6,9-14,18-19,22,33H,4,7-8,15-17,20H2,1-3H3,(H,38,39)(H2,34,35,40)
• InChIKey: SFOCUJYBMBPZIG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid?

The IUPAC name of 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid (CID 23512113) is 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid.

What is the SMILES notation for 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid?

The canonical SMILES for 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid is COc1cc(CC(=O)CNC(C)Oc2ccc(C(=O)O)cc2N2CCCCC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid?

The InChIKey is SFOCUJYBMBPZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-21-9-5-6-10-26(21)34-32(40)35-27-13-11-23(18-30(27)41-3)17-25(37)20-33-22(2)42-29-14-12-24(31(38)39)19-28(29)36-15-7-4-8-16-36/h5-6,9-14,18-19,22,33H,4,7-8,15-17,20H2,1-3H3,(H,38,39)(H2,34,35,40).

What are the key properties of 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid?

4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid has a molecular weight of 574.68 g/mol, XLogP of 5.46, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 23512113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).