(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde

C14H19ClN2O2 — CID 135348226

IUPAC(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde
SMILESO=C[C@H](Cl)N1CCN(Cc2ccccc2)C[C@H]1CO
InChIInChI=1S/C14H19ClN2O2/c15-14(11-19)17-7-6-16(9-13(17)10-18)8-12-4-2-1-3-5-12/h1-5,11,13-14,18H,6-10H2/t13-,14+/m0/s1
InChIKeyUGFQRHOZCIDKCC-UONOGXRCSA-N
MW282.77 g/mol
LogP0.93
Rot. Bonds5

About (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde

(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde (PubChem CID 135348226) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde
PubChem CID135348226
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde
SMILESO=C[C@H](Cl)N1CCN(Cc2ccccc2)C[C@H]1CO
InChIInChI=1S/C14H19ClN2O2/c15-14(11-19)17-7-6-16(9-13(17)10-18)8-12-4-2-1-3-5-12/h1-5,11,13-14,18H,6-10H2/t13-,14+/m0/s1
InChIKeyUGFQRHOZCIDKCC-UONOGXRCSA-N
XLogP0.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,4-dibenzylpiperazin-2-yl)methanol
CID 10827800
[(2S)-1-amino-4-benzylpiperazin-2-yl]methanol
CID 71157233
2-(1,4-dibenzylpiperazin-2-yl)acetaldehyde
CID 22709781
(2R)-1-[(2R)-1,4-dibenzylpiperazin-2-yl]propan-2-ol
CID 100942318
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530
dideuterio-(1,4-dibenzylpiperazin-2-yl)methanol
CID 170598960
(2R)-1,4-dibenzylpiperazine-2-carbaldehyde
CID 124566770
2-[(2S)-1,4-dibenzylpiperazin-2-yl]-1-phenylethanol
CID 58860688
[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96575442
[(2R)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96575441
2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde
CID 87707703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde?
The IUPAC name of (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde (CID 135348226) is (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde.
What is the SMILES notation for (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde?
The canonical SMILES for (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde is O=C[C@H](Cl)N1CCN(Cc2ccccc2)C[C@H]1CO.
What is the InChIKey of (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde?
The InChIKey is UGFQRHOZCIDKCC-UONOGXRCSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c15-14(11-19)17-7-6-16(9-13(17)10-18)8-12-4-2-1-3-5-12/h1-5,11,13-14,18H,6-10H2/t13-,14+/m0/s1.
What are the key properties of (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde?
(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde has a molecular weight of 282.77 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde is sourced from PubChem (CID 135348226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).