N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide

C24H31N3O6 — CID 155528896

IUPACN-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide
SMILESCC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCC(=O)NO)cc2)c(O)cc1O
InChIInChI=1S/C24H31N3O6/c1-15(2)18-13-19(21(29)14-20(18)28)24(32)27(3)17-11-9-16(10-12-17)25-22(30)7-5-4-6-8-23(31)26-33/h9-15,28-29,33H,4-8H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyWUJOXVCFEFRGFS-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.89
Rot. Bonds10

About N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide

N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide (PubChem CID 155528896) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide
PubChem CID155528896
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC NameN-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide
SMILESCC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCC(=O)NO)cc2)c(O)cc1O
InChIInChI=1S/C24H31N3O6/c1-15(2)18-13-19(21(29)14-20(18)28)24(32)27(3)17-11-9-16(10-12-17)25-22(30)7-5-4-6-8-23(31)26-33/h9-15,28-29,33H,4-8H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyWUJOXVCFEFRGFS-UHFFFAOYSA-N
XLogP3.89
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide?
The IUPAC name of N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide (CID 155528896) is N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide is CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCC(=O)NO)cc2)c(O)cc1O.
What is the InChIKey of N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide?
The InChIKey is WUJOXVCFEFRGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-15(2)18-13-19(21(29)14-20(18)28)24(32)27(3)17-11-9-16(10-12-17)25-22(30)7-5-4-6-8-23(31)26-33/h9-15,28-29,33H,4-8H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide?
N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide has a molecular weight of 457.53 g/mol, XLogP of 3.89, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 155528896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).