4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

C26H36N4O3 — CID 118367258

IUPAC4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1ccccc1CN1CCOCC1
InChIInChI=1S/C26H36N4O3/c1-20-15-29(17-22-7-9-23(10-8-22)26(31)27-32)16-21(2)30(20)19-25-6-4-3-5-24(25)18-28-11-13-33-14-12-28/h3-10,20-21,32H,11-19H2,1-2H3,(H,27,31)/t20-,21+
InChIKeyPEYCHHLSFXKPQJ-OYRHEFFESA-N
MW452.60 g/mol
LogP2.73
Rot. Bonds7

About 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 118367258) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID118367258
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1ccccc1CN1CCOCC1
InChIInChI=1S/C26H36N4O3/c1-20-15-29(17-22-7-9-23(10-8-22)26(31)27-32)16-21(2)30(20)19-25-6-4-3-5-24(25)18-28-11-13-33-14-12-28/h3-10,20-21,32H,11-19H2,1-2H3,(H,27,31)/t20-,21+
InChIKeyPEYCHHLSFXKPQJ-OYRHEFFESA-N
XLogP2.73
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
4-[[4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269550
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461
4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]-N-hydroxybenzamide
CID 135269533
4-[[3,5-dimethyl-4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269674
N-hydroxy-4-[[4-[[2-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide
CID 144920710
4-[[3,5-dimethyl-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N,2-dihydroxybenzamide
CID 135269511
4-[[(3R,5S)-3,5-dimethyl-4-[3-(morpholine-4-carbonyl)benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 166937642
4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367172
4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269730
4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269716
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (CID 118367258) is 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1ccccc1CN1CCOCC1.
What is the InChIKey of 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is PEYCHHLSFXKPQJ-OYRHEFFESA-N. The full InChI is InChI=1S/C26H36N4O3/c1-20-15-29(17-22-7-9-23(10-8-22)26(31)27-32)16-21(2)30(20)19-25-6-4-3-5-24(25)18-28-11-13-33-14-12-28/h3-10,20-21,32H,11-19H2,1-2H3,(H,27,31)/t20-,21+.
What are the key properties of 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 452.60 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 118367258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).