tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate

C26H43N3O4 — CID 68965317

IUPACtert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate
SMILESCCOC(=O)CCCCN1CCN(CCCCNc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C26H43N3O4/c1-5-32-24(30)10-6-8-16-28-18-20-29(21-19-28)17-9-7-15-27-23-13-11-22(12-14-23)25(31)33-26(2,3)4/h11-14,27H,5-10,15-21H2,1-4H3
InChIKeyPEJBDVNDAFQJKP-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.18
Rot. Bonds13

About tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate

tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate (PubChem CID 68965317) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate
PubChem CID68965317
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Nametert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate
SMILESCCOC(=O)CCCCN1CCN(CCCCNc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C26H43N3O4/c1-5-32-24(30)10-6-8-16-28-18-20-29(21-19-28)17-9-7-15-27-23-13-11-22(12-14-23)25(31)33-26(2,3)4/h11-14,27H,5-10,15-21H2,1-4H3
InChIKeyPEJBDVNDAFQJKP-UHFFFAOYSA-N
XLogP4.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate
CID 174426041
(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate
CID 21163306
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate
CID 21163264
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate
CID 21163287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate?
The IUPAC name of tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate (CID 68965317) is tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate?
The canonical SMILES for tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate is CCOC(=O)CCCCN1CCN(CCCCNc2ccc(C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate?
The InChIKey is PEJBDVNDAFQJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-5-32-24(30)10-6-8-16-28-18-20-29(21-19-28)17-9-7-15-27-23-13-11-22(12-14-23)25(31)33-26(2,3)4/h11-14,27H,5-10,15-21H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate?
tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate has a molecular weight of 461.65 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate is sourced from PubChem (CID 68965317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).