2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid

C25H27N3O3 — CID 87408660

IUPAC2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid
SMILESCCN1CCN(c2ccc(O)c(Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1
InChIInChI=1S/C25H27N3O3/c1-2-27-12-14-28(15-13-27)20-9-11-24(29)23(17-20)26-22-16-19(8-10-21(22)25(30)31)18-6-4-3-5-7-18/h3-11,16-17,26,29H,2,12-15H2,1H3,(H,30,31)
InChIKeyZBOYKUUPKXVWCN-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.64
Rot. Bonds6

About 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid

2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid (PubChem CID 87408660) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid
PubChem CID87408660
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid
SMILESCCN1CCN(c2ccc(O)c(Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1
InChIInChI=1S/C25H27N3O3/c1-2-27-12-14-28(15-13-27)20-9-11-24(29)23(17-20)26-22-16-19(8-10-21(22)25(30)31)18-6-4-3-5-7-18/h3-11,16-17,26,29H,2,12-15H2,1H3,(H,30,31)
InChIKeyZBOYKUUPKXVWCN-UHFFFAOYSA-N
XLogP4.64
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyanilino)-4-phenylbenzoic acid
CID 68960538
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 70857388
2-(2-fluoroanilino)-4-phenylbenzoic acid
CID 68958907
2-(4-acetylanilino)-4-phenylbenzoic acid
CID 68960140
2-chloro-4-(4-ethylpiperazin-1-yl)phenol
CID 71406560
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
CID 58508844
2-[(2-hydroxy-5-piperidin-1-ylbenzoyl)amino]-4-(3-methylphenyl)benzoic acid
CID 66990742
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
4-(4-ethylpiperazin-1-yl)-N-(6-phenyl-1H-indazol-3-yl)benzamide
CID 141458906
4-(3-hydroxyphenyl)-2-(2-methylanilino)benzoic acid
CID 68962733

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid?
The IUPAC name of 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid (CID 87408660) is 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid?
The canonical SMILES for 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid is CCN1CCN(c2ccc(O)c(Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1.
What is the InChIKey of 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid?
The InChIKey is ZBOYKUUPKXVWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-27-12-14-28(15-13-27)20-9-11-24(29)23(17-20)26-22-16-19(8-10-21(22)25(30)31)18-6-4-3-5-7-18/h3-11,16-17,26,29H,2,12-15H2,1H3,(H,30,31).
What are the key properties of 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid?
2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid is sourced from PubChem (CID 87408660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).