tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate

C41H61N7O4 — CID 126480590

IUPACtert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(C(=O)N3CCN(CCN4CCCCC4)CC3)ccc2C(=O)N2CCN(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C41H61N7O4/c1-41(2,3)52-40(51)33-10-13-35(14-11-33)42-37-32-34(38(49)47-28-24-45(25-29-47)22-20-43-16-6-4-7-17-43)12-15-36(37)39(50)48-30-26-46(27-31-48)23-21-44-18-8-5-9-19-44/h10-15,32,42H,4-9,16-31H2,1-3H3
InChIKeyRRLUTSZMOQNRLE-UHFFFAOYSA-N
MW715.98 g/mol
LogP4.87
Rot. Bonds11

About tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate

tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate (PubChem CID 126480590) has the molecular formula C41H61N7O4 and a molecular weight of 715.98 g/mol. Its IUPAC name is tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate
PubChem CID126480590
Molecular FormulaC41H61N7O4
Molecular Weight715.98 g/mol
Exact Mass715.48
IUPAC Nametert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(C(=O)N3CCN(CCN4CCCCC4)CC3)ccc2C(=O)N2CCN(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C41H61N7O4/c1-41(2,3)52-40(51)33-10-13-35(14-11-33)42-37-32-34(38(49)47-28-24-45(25-29-47)22-20-43-16-6-4-7-17-43)12-15-36(37)39(50)48-30-26-46(27-31-48)23-21-44-18-8-5-9-19-44/h10-15,32,42H,4-9,16-31H2,1-3H3
InChIKeyRRLUTSZMOQNRLE-UHFFFAOYSA-N
XLogP4.87
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.98
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate?
The IUPAC name of tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate (CID 126480590) is tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate.
What is the SMILES notation for tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate?
The canonical SMILES for tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2cc(C(=O)N3CCN(CCN4CCCCC4)CC3)ccc2C(=O)N2CCN(CCN3CCCCC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate?
The InChIKey is RRLUTSZMOQNRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N7O4/c1-41(2,3)52-40(51)33-10-13-35(14-11-33)42-37-32-34(38(49)47-28-24-45(25-29-47)22-20-43-16-6-4-7-17-43)12-15-36(37)39(50)48-30-26-46(27-31-48)23-21-44-18-8-5-9-19-44/h10-15,32,42H,4-9,16-31H2,1-3H3.
What are the key properties of tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate?
tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate has a molecular weight of 715.98 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoate is sourced from PubChem (CID 126480590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).