tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate

C30H42N4O4 — CID 166437448

About tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 166437448) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 166437448
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(/C=C/CCN(Cc3ccccc3)OC(=O)C(C)(C)C)cn2)CC1
• InChI: InChI=1S/C30H42N4O4/c1-29(2,3)27(35)38-34(23-25-13-8-7-9-14-25)17-11-10-12-24-15-16-26(31-22-24)32-18-20-33(21-19-32)28(36)37-30(4,5)6/h7-10,12-16,22H,11,17-21,23H2,1-6H3/b12-10+
• InChIKey: ZGEJEDZGQAVWQX-ZRDIBKRKSA-N
• XLogP: 5.55
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate (CID 166437448) is tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(/C=C/CCN(Cc3ccccc3)OC(=O)C(C)(C)C)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is ZGEJEDZGQAVWQX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-29(2,3)27(35)38-34(23-25-13-8-7-9-14-25)17-11-10-12-24-15-16-26(31-22-24)32-18-20-33(21-19-32)28(36)37-30(4,5)6/h7-10,12-16,22H,11,17-21,23H2,1-6H3/b12-10+.

What are the key properties of tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 522.69 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(E)-4-[benzyl(2,2-dimethylpropanoyloxy)amino]but-1-enyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166437448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).