4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid

C37H53N7O4 — CID 126480579

IUPAC4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(C(=O)N3CCN(CCN4CCCCC4)CC3)ccc2C(=O)N2CCN(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C37H53N7O4/c45-35(43-25-21-41(22-26-43)19-17-39-13-3-1-4-14-39)31-9-12-33(34(29-31)38-32-10-7-30(8-11-32)37(47)48)36(46)44-27-23-42(24-28-44)20-18-40-15-5-2-6-16-40/h7-12,29,38H,1-6,13-28H2,(H,47,48)
InChIKeyGWLQITPBTGICNS-UHFFFAOYSA-N
MW659.88 g/mol
LogP3.62
Rot. Bonds11

About 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid

4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid (PubChem CID 126480579) has the molecular formula C37H53N7O4 and a molecular weight of 659.88 g/mol. Its IUPAC name is 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid
PubChem CID126480579
Molecular FormulaC37H53N7O4
Molecular Weight659.88 g/mol
Exact Mass659.42
IUPAC Name4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(C(=O)N3CCN(CCN4CCCCC4)CC3)ccc2C(=O)N2CCN(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C37H53N7O4/c45-35(43-25-21-41(22-26-43)19-17-39-13-3-1-4-14-39)31-9-12-33(34(29-31)38-32-10-7-30(8-11-32)37(47)48)36(46)44-27-23-42(24-28-44)20-18-40-15-5-2-6-16-40/h7-12,29,38H,1-6,13-28H2,(H,47,48)
InChIKeyGWLQITPBTGICNS-UHFFFAOYSA-N
XLogP3.62
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.88
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid?
The IUPAC name of 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid (CID 126480579) is 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid.
What is the SMILES notation for 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid?
The canonical SMILES for 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid is O=C(O)c1ccc(Nc2cc(C(=O)N3CCN(CCN4CCCCC4)CC3)ccc2C(=O)N2CCN(CCN3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid?
The InChIKey is GWLQITPBTGICNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N7O4/c45-35(43-25-21-41(22-26-43)19-17-39-13-3-1-4-14-39)31-9-12-33(34(29-31)38-32-10-7-30(8-11-32)37(47)48)36(46)44-27-23-42(24-28-44)20-18-40-15-5-2-6-16-40/h7-12,29,38H,1-6,13-28H2,(H,47,48).
What are the key properties of 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid?
4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid has a molecular weight of 659.88 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]anilino]benzoic acid is sourced from PubChem (CID 126480579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).