tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate

C19H29N3O4 — CID 84551841

IUPACtert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCOc2ccccc2N)CC1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)26-18(24)22-12-10-21(11-13-22)17(23)9-6-14-25-16-8-5-4-7-15(16)20/h4-5,7-8H,6,9-14,20H2,1-3H3
InChIKeyTZMWQQLNZOQXFG-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate (PubChem CID 84551841) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate
PubChem CID84551841
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCOc2ccccc2N)CC1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)26-18(24)22-12-10-21(11-13-22)17(23)9-6-14-25-16-8-5-4-7-15(16)20/h4-5,7-8H,6,9-14,20H2,1-3H3
InChIKeyTZMWQQLNZOQXFG-UHFFFAOYSA-N
XLogP2.51
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
tert-butyl 4-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171081523
methyl 1-[4-(2-aminophenoxy)butanoyl]piperidine-4-carboxylate
CID 84551777
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 61094127
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
3-(2-aminophenoxy)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 62199061
2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
CID 60619102
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate (CID 84551841) is tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCOc2ccccc2N)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate?
The InChIKey is TZMWQQLNZOQXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-19(2,3)26-18(24)22-12-10-21(11-13-22)17(23)9-6-14-25-16-8-5-4-7-15(16)20/h4-5,7-8H,6,9-14,20H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 84551841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).