2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide

C23H27N3O3 — CID 118367413

IUPAC2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide
SMILESC[C@@H]1CN(Cc2cc3cc(C(=O)NO)ccc3o2)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C23H27N3O3/c1-16-12-25(13-17(2)26(16)14-18-6-4-3-5-7-18)15-21-11-20-10-19(23(27)24-28)8-9-22(20)29-21/h3-11,16-17,28H,12-15H2,1-2H3,(H,24,27)/t16-,17+
InChIKeyZBIRXFHHWABRJS-CALCHBBNSA-N
MW393.49 g/mol
LogP3.65
Rot. Bonds5

About 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide

2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide (PubChem CID 118367413) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide
PubChem CID118367413
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide
SMILESC[C@@H]1CN(Cc2cc3cc(C(=O)NO)ccc3o2)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C23H27N3O3/c1-16-12-25(13-17(2)26(16)14-18-6-4-3-5-7-18)15-21-11-20-10-19(23(27)24-28)8-9-22(20)29-21/h3-11,16-17,28H,12-15H2,1-2H3,(H,24,27)/t16-,17+
InChIKeyZBIRXFHHWABRJS-CALCHBBNSA-N
XLogP3.65
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide?
The IUPAC name of 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide (CID 118367413) is 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide is C[C@@H]1CN(Cc2cc3cc(C(=O)NO)ccc3o2)C[C@H](C)N1Cc1ccccc1.
What is the InChIKey of 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide?
The InChIKey is ZBIRXFHHWABRJS-CALCHBBNSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-12-25(13-17(2)26(16)14-18-6-4-3-5-7-18)15-21-11-20-10-19(23(27)24-28)8-9-22(20)29-21/h3-11,16-17,28H,12-15H2,1-2H3,(H,24,27)/t16-,17+.
What are the key properties of 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide?
2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxy-1-benzofuran-5-carboxamide is sourced from PubChem (CID 118367413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).