N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide

C28H25N3O4 — CID 139492464

IUPACN-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(Nc3ccc(O)c(NC(=O)c4cccc(C)c4)c3)ccc2O)c1
InChIInChI=1S/C28H25N3O4/c1-17-5-3-7-19(13-17)27(34)30-23-15-21(9-11-25(23)32)29-22-10-12-26(33)24(16-22)31-28(35)20-8-4-6-18(2)14-20/h3-16,29,32-33H,1-2H3,(H,30,34)(H,31,35)
InChIKeyAIORHJBANILVIM-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.96
Rot. Bonds6

About N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide

N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide (PubChem CID 139492464) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide
PubChem CID139492464
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC NameN-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(Nc3ccc(O)c(NC(=O)c4cccc(C)c4)c3)ccc2O)c1
InChIInChI=1S/C28H25N3O4/c1-17-5-3-7-19(13-17)27(34)30-23-15-21(9-11-25(23)32)29-22-10-12-26(33)24(16-22)31-28(35)20-8-4-6-18(2)14-20/h3-16,29,32-33H,1-2H3,(H,30,34)(H,31,35)
InChIKeyAIORHJBANILVIM-UHFFFAOYSA-N
XLogP5.96
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]benzoyl]phenyl]-3-methylbenzamide
CID 139492461
4-hydroxy-3-[(3-methylbenzoyl)amino]benzamide
CID 70334005
3-[(2-hydroxy-5-methylphenyl)carbamoyl]benzoic acid
CID 75465271
N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbenzamide
CID 5120746
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
N-(3-hydroxy-4-pyridinyl)-3-methylbenzamide
CID 66624966
3-methyl-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 23857052
3-methyl-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031421
CID 87724838
CID 87724838
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
N-(2-chlorophenyl)-3-methylbenzamide
CID 675649
N-(3-iodo-2-methylphenyl)-3-methylbenzamide
CID 113368760

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide?
The IUPAC name of N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide (CID 139492464) is N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cc(Nc3ccc(O)c(NC(=O)c4cccc(C)c4)c3)ccc2O)c1.
What is the InChIKey of N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide?
The InChIKey is AIORHJBANILVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-17-5-3-7-19(13-17)27(34)30-23-15-21(9-11-25(23)32)29-22-10-12-26(33)24(16-22)31-28(35)20-8-4-6-18(2)14-20/h3-16,29,32-33H,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide?
N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide has a molecular weight of 467.53 g/mol, XLogP of 5.96, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 139492464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).