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

C26H36N4O2 — CID 118367461

IUPAC4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C26H36N4O2/c1-20-15-29(17-22-8-10-25(11-9-22)26(31)27-32)16-21(2)30(20)19-24-7-5-6-23(14-24)18-28-12-3-4-13-28/h5-11,14,20-21,32H,3-4,12-13,15-19H2,1-2H3,(H,27,31)/t20-,21+
InChIKeyVBRRPRMIVZILTD-OYRHEFFESA-N
MW436.60 g/mol
LogP3.50
Rot. Bonds7

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

4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 118367461) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID118367461
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C26H36N4O2/c1-20-15-29(17-22-8-10-25(11-9-22)26(31)27-32)16-21(2)30(20)19-24-7-5-6-23(14-24)18-28-12-3-4-13-28/h5-11,14,20-21,32H,3-4,12-13,15-19H2,1-2H3,(H,27,31)/t20-,21+
InChIKeyVBRRPRMIVZILTD-OYRHEFFESA-N
XLogP3.50
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.50
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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Related Compounds

4-[[3,5-dimethyl-4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269674
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
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-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269716
(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118367521
4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]-N-hydroxybenzamide
CID 135269533
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
4-[[4-[[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269704
4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367258
4-[[3,5-dimethyl-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N,2-dihydroxybenzamide
CID 135269511
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
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-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (CID 118367461) is 4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is VBRRPRMIVZILTD-OYRHEFFESA-N. The full InChI is InChI=1S/C26H36N4O2/c1-20-15-29(17-22-8-10-25(11-9-22)26(31)27-32)16-21(2)30(20)19-24-7-5-6-23(14-24)18-28-12-3-4-13-28/h5-11,14,20-21,32H,3-4,12-13,15-19H2,1-2H3,(H,27,31)/t20-,21+.
What are the key properties of 4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 436.60 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 118367461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).