4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide

C21H24ClN3O3 — CID 118367328

IUPAC4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H24ClN3O3/c1-14-11-24(13-16-7-9-17(10-8-16)20(26)23-28)12-15(2)25(14)21(27)18-5-3-4-6-19(18)22/h3-10,14-15,28H,11-13H2,1-2H3,(H,23,26)/t14-,15+
InChIKeyXLMISUQTVRWGRN-GASCZTMLSA-N
MW401.89 g/mol
LogP3.19
Rot. Bonds4

About 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide

4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 118367328) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID118367328
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H24ClN3O3/c1-14-11-24(13-16-7-9-17(10-8-16)20(26)23-28)12-15(2)25(14)21(27)18-5-3-4-6-19(18)22/h3-10,14-15,28H,11-13H2,1-2H3,(H,23,26)/t14-,15+
InChIKeyXLMISUQTVRWGRN-GASCZTMLSA-N
XLogP3.19
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide (CID 118367328) is 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide is C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1C(=O)c1ccccc1Cl.
What is the InChIKey of 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is XLMISUQTVRWGRN-GASCZTMLSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-14-11-24(13-16-7-9-17(10-8-16)20(26)23-28)12-15(2)25(14)21(27)18-5-3-4-6-19(18)22/h3-10,14-15,28H,11-13H2,1-2H3,(H,23,26)/t14-,15+.
What are the key properties of 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?
4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 401.89 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 118367328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).