(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C28H38N4O2 — CID 118367521

IUPAC(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESC[C@@H]1CN(Cc2cccc(CN3CCCC3)c2)C[C@H](C)N1Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C28H38N4O2/c1-22-17-31(20-27-7-5-6-26(16-27)19-30-14-3-4-15-30)18-23(2)32(22)21-25-10-8-24(9-11-25)12-13-28(33)29-34/h5-13,16,22-23,34H,3-4,14-15,17-21H2,1-2H3,(H,29,33)/b13-12+/t22-,23+
InChIKeyNUOJJMRLZFZNRN-HJUXLZGGSA-N
MW462.64 g/mol
LogP3.90
Rot. Bonds8

About (E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 118367521) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID118367521
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESC[C@@H]1CN(Cc2cccc(CN3CCCC3)c2)C[C@H](C)N1Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C28H38N4O2/c1-22-17-31(20-27-7-5-6-26(16-27)19-30-14-3-4-15-30)18-23(2)32(22)21-25-10-8-24(9-11-25)12-13-28(33)29-34/h5-13,16,22-23,34H,3-4,14-15,17-21H2,1-2H3,(H,29,33)/b13-12+/t22-,23+
InChIKeyNUOJJMRLZFZNRN-HJUXLZGGSA-N
XLogP3.90
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461
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
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
(E)-N-hydroxy-3-[4-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 24756560
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 68817727
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (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) is (E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is C[C@@H]1CN(Cc2cccc(CN3CCCC3)c2)C[C@H](C)N1Cc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is NUOJJMRLZFZNRN-HJUXLZGGSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-22-17-31(20-27-7-5-6-26(16-27)19-30-14-3-4-15-30)18-23(2)32(22)21-25-10-8-24(9-11-25)12-13-28(33)29-34/h5-13,16,22-23,34H,3-4,14-15,17-21H2,1-2H3,(H,29,33)/b13-12+/t22-,23+.
What are the key properties of (E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 462.64 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 118367521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).