2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid

C26H27N3O4 — CID 58508844

IUPAC2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
SMILESCN1CCN(Cc2ccc(O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1
InChIInChI=1S/C26H27N3O4/c1-28-11-13-29(14-12-28)17-18-7-10-24(30)22(15-18)25(31)27-23-16-20(8-9-21(23)26(32)33)19-5-3-2-4-6-19/h2-10,15-16,30H,11-14,17H2,1H3,(H,27,31)(H,32,33)
InChIKeyALXSDNKCISCTCV-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.76
Rot. Bonds6

About 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid

2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid (PubChem CID 58508844) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
PubChem CID58508844
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
SMILESCN1CCN(Cc2ccc(O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1
InChIInChI=1S/C26H27N3O4/c1-28-11-13-29(14-12-28)17-18-7-10-24(30)22(15-18)25(31)27-23-16-20(8-9-21(23)26(32)33)19-5-3-2-4-6-19/h2-10,15-16,30H,11-14,17H2,1H3,(H,27,31)(H,32,33)
InChIKeyALXSDNKCISCTCV-UHFFFAOYSA-N
XLogP3.76
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid with MolForge

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Related Compounds

2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227174
2-[[2-hydroxy-5-(piperidin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508690
2-[[2-hydroxy-5-(morpholin-4-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 87227519
2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid
CID 58508901
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
2-[[2-hydroxy-5-(1-methylpiperidin-4-yl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508448
tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate
CID 66990856
tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate
CID 58508746
2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 138811017
tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 161259450
2-[(2-carboxybenzoyl)amino]-4-phenylbenzoic acid
CID 167346908
2-[(2-hydroxy-5-phenoxybenzoyl)amino]-4-phenylbenzoic acid
CID 58508485

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid?
The IUPAC name of 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid (CID 58508844) is 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid?
The canonical SMILES for 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid is CN1CCN(Cc2ccc(O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1.
What is the InChIKey of 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid?
The InChIKey is ALXSDNKCISCTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-28-11-13-29(14-12-28)17-18-7-10-24(30)22(15-18)25(31)27-23-16-20(8-9-21(23)26(32)33)19-5-3-2-4-6-19/h2-10,15-16,30H,11-14,17H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid?
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid has a molecular weight of 445.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid is sourced from PubChem (CID 58508844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).