4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid

C23H26ClN3O5 — CID 70535745

IUPAC4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C23H26ClN3O5/c1-2-32-23(31)27-13-11-26(12-14-27)20-8-7-18(24)15-19(20)21(28)25-10-9-16-3-5-17(6-4-16)22(29)30/h3-8,15H,2,9-14H2,1H3,(H,25,28)(H,29,30)
InChIKeyYWUUWIPJBFEWLJ-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.29
Rot. Bonds7

About 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid

4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid (PubChem CID 70535745) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
PubChem CID70535745
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C23H26ClN3O5/c1-2-32-23(31)27-13-11-26(12-14-27)20-8-7-18(24)15-19(20)21(28)25-10-9-16-3-5-17(6-4-16)22(29)30/h3-8,15H,2,9-14H2,1H3,(H,25,28)(H,29,30)
InChIKeyYWUUWIPJBFEWLJ-UHFFFAOYSA-N
XLogP3.29
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid (CID 70535745) is 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid is CCOC(=O)N1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The InChIKey is YWUUWIPJBFEWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-2-32-23(31)27-13-11-26(12-14-27)20-8-7-18(24)15-19(20)21(28)25-10-9-16-3-5-17(6-4-16)22(29)30/h3-8,15H,2,9-14H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid?
4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid has a molecular weight of 459.93 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70535745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).