ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate

C29H35N5O3 — CID 108832704

About ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate

ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 108832704) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
• PubChem CID: 108832704
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(N/C=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
• InChI: InChI=1S/C29H35N5O3/c1-2-37-29(36)34-15-13-26(14-16-34)31-22-25(21-30)28(35)33-19-17-32(18-20-33)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,26-27,31H,2,13-20H2,1H3/b25-22-
• InChIKey: YDCSJLSOVVOVES-LVWGJNHUSA-N
• XLogP: 3.54
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (CID 108832704) is ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1.

What is the InChIKey of ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?

The InChIKey is YDCSJLSOVVOVES-LVWGJNHUSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-2-37-29(36)34-15-13-26(14-16-34)31-22-25(21-30)28(35)33-19-17-32(18-20-33)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,26-27,31H,2,13-20H2,1H3/b25-22-.

What are the key properties of ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?

ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108832704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).