methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate

C31H30N4O3 — CID 20773956

About methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate

methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate (PubChem CID 20773956) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
• PubChem CID: 20773956
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
• SMILES: COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2)CC1
• InChI: InChI=1S/C31H30N4O3/c1-38-31(37)29(23-8-3-2-4-9-23)35-20-18-34(19-21-35)26-15-13-25(14-16-26)33-30(36)28-12-6-5-11-27(28)24-10-7-17-32-22-24/h2-17,22,29H,18-21H2,1H3,(H,33,36)
• InChIKey: WBFAWNBDGHAAME-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?

The IUPAC name of methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate (CID 20773956) is methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate.

What is the SMILES notation for methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?

The canonical SMILES for methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2)CC1.

What is the InChIKey of methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?

The InChIKey is WBFAWNBDGHAAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-38-31(37)29(23-8-3-2-4-9-23)35-20-18-34(19-21-35)26-15-13-25(14-16-26)33-30(36)28-12-6-5-11-27(28)24-10-7-17-32-22-24/h2-17,22,29H,18-21H2,1H3,(H,33,36).

What are the key properties of methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?

methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate has a molecular weight of 506.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 20773956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).