tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate

C31H47N3O4 — CID 90668284

IUPACtert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIInChI=1S/C31H47N3O4/c1-30(2,3)38-29(36)34-12-10-33(11-13-34)9-4-5-14-37-27-8-6-7-26(18-27)32-28(35)22-31-19-23-15-24(20-31)17-25(16-23)21-31/h6-8,18,23-25H,4-5,9-17,19-22H2,1-3H3,(H,32,35)
InChIKeyITPPJZDFZQRDGF-UHFFFAOYSA-N
MW525.73 g/mol
LogP5.94
Rot. Bonds9

About tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate (PubChem CID 90668284) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate
PubChem CID90668284
Molecular FormulaC31H47N3O4
Molecular Weight525.73 g/mol
Exact Mass525.36
IUPAC Nametert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIInChI=1S/C31H47N3O4/c1-30(2,3)38-29(36)34-12-10-33(11-13-34)9-4-5-14-37-27-8-6-7-26(18-27)32-28(35)22-31-19-23-15-24(20-31)17-25(16-23)21-31/h6-8,18,23-25H,4-5,9-17,19-22H2,1-3H3,(H,32,35)
InChIKeyITPPJZDFZQRDGF-UHFFFAOYSA-N
XLogP5.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate (CID 90668284) is tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate?
The InChIKey is ITPPJZDFZQRDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4/c1-30(2,3)38-29(36)34-12-10-33(11-13-34)9-4-5-14-37-27-8-6-7-26(18-27)32-28(35)22-31-19-23-15-24(20-31)17-25(16-23)21-31/h6-8,18,23-25H,4-5,9-17,19-22H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate has a molecular weight of 525.73 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[[2-(1-adamantyl)acetyl]amino]phenoxy]butyl]piperazine-1-carboxylate is sourced from PubChem (CID 90668284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).