4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde

C17H24N2O3 — CID 170976337

IUPAC4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde
SMILESO=CCN1CCN(CCCc2ccc(C=O)cc2)[C@@H](CO)C1
InChIInChI=1S/C17H24N2O3/c20-11-10-18-8-9-19(17(12-18)14-22)7-1-2-15-3-5-16(13-21)6-4-15/h3-6,11,13,17,22H,1-2,7-10,12,14H2/t17-/m1/s1
InChIKeyOIENCUCSWQMGSB-QGZVFWFLSA-N
MW304.39 g/mol
LogP0.61
Rot. Bonds8

About 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde

4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde (PubChem CID 170976337) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde
PubChem CID170976337
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde
SMILESO=CCN1CCN(CCCc2ccc(C=O)cc2)[C@@H](CO)C1
InChIInChI=1S/C17H24N2O3/c20-11-10-18-8-9-19(17(12-18)14-22)7-1-2-15-3-5-16(13-21)6-4-15/h3-6,11,13,17,22H,1-2,7-10,12,14H2/t17-/m1/s1
InChIKeyOIENCUCSWQMGSB-QGZVFWFLSA-N
XLogP0.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45217591
2-[4-[(4-ethynylphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 23723883
4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29208638
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45192797
4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]benzaldehyde
CID 84792945
2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45182539
2-[4-[(5-methylfuran-2-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45193506
2-[4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45172721
2-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29212312
4-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 45246871

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde?
The IUPAC name of 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde (CID 170976337) is 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde.
What is the SMILES notation for 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde?
The canonical SMILES for 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde is O=CCN1CCN(CCCc2ccc(C=O)cc2)[C@@H](CO)C1.
What is the InChIKey of 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde?
The InChIKey is OIENCUCSWQMGSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24N2O3/c20-11-10-18-8-9-19(17(12-18)14-22)7-1-2-15-3-5-16(13-21)6-4-15/h3-6,11,13,17,22H,1-2,7-10,12,14H2/t17-/m1/s1.
What are the key properties of 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde?
4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde has a molecular weight of 304.39 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde is sourced from PubChem (CID 170976337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).