tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate

C24H38BrN3O4 — CID 108882271

IUPACtert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)CC1
InChIInChI=1S/C24H38BrN3O4/c1-23(2,3)17-8-9-20(19(25)16-17)31-15-7-12-26-21(29)27-18-10-13-28(14-11-18)22(30)32-24(4,5)6/h8-9,16,18H,7,10-15H2,1-6H3,(H2,26,27,29)
InChIKeyUQNBKBYUNOYHKP-UHFFFAOYSA-N
MW512.49 g/mol
LogP5.21
Rot. Bonds6

About tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 108882271) has the molecular formula C24H38BrN3O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
PubChem CID108882271
Molecular FormulaC24H38BrN3O4
Molecular Weight512.49 g/mol
Exact Mass511.20
IUPAC Nametert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)CC1
InChIInChI=1S/C24H38BrN3O4/c1-23(2,3)17-8-9-20(19(25)16-17)31-15-7-12-26-21(29)27-18-10-13-28(14-11-18)22(30)32-24(4,5)6/h8-9,16,18H,7,10-15H2,1-6H3,(H2,26,27,29)
InChIKeyUQNBKBYUNOYHKP-UHFFFAOYSA-N
XLogP5.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
CID 108882155
N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide
CID 108561147
tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
CID 108881535
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate
CID 112972858
tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 108900871
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108882258
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
CID 108881954
tert-butyl 4-[(4-methylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
CID 108893156
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108881939
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108881922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate (CID 108882271) is tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is UQNBKBYUNOYHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BrN3O4/c1-23(2,3)17-8-9-20(19(25)16-17)31-15-7-12-26-21(29)27-18-10-13-28(14-11-18)22(30)32-24(4,5)6/h8-9,16,18H,7,10-15H2,1-6H3,(H2,26,27,29).
What are the key properties of tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 512.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 108882271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).