2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde

C9H16N2O3 — CID 174799451

IUPAC2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde
SMILESCC1CN(C)C(CO)C(C(=O)C=O)N1
InChIInChI=1S/C9H16N2O3/c1-6-3-11(2)7(4-12)9(10-6)8(14)5-13/h5-7,9-10,12H,3-4H2,1-2H3
InChIKeyJLCJCFTXDNPONS-UHFFFAOYSA-N
MW200.24 g/mol
LogP-1.59
Rot. Bonds3

About 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde

2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde (PubChem CID 174799451) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde
PubChem CID174799451
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde
SMILESCC1CN(C)C(CO)C(C(=O)C=O)N1
InChIInChI=1S/C9H16N2O3/c1-6-3-11(2)7(4-12)9(10-6)8(14)5-13/h5-7,9-10,12H,3-4H2,1-2H3
InChIKeyJLCJCFTXDNPONS-UHFFFAOYSA-N
XLogP-1.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde
CID 174816226
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 131124072
1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylbutan-1-one
CID 59272651
(3S)-3,5-dimethylpiperazine-1-carboxylic acid
CID 175425054
3-(3,5-dimethylpiperazin-1-yl)-N,N-dimethylpropanamide
CID 63873110
2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde
CID 174945362
(2R,3R,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol;tungsten
CID 59014492
1-(3,5-dimethylpiperazin-1-yl)-4,4-dimethylpentan-1-one;hydrochloride
CID 119564749
(2,2-dimethylcyclopropyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 104872314
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,5-dimethylpiperazin-1-yl)ethanone
CID 63861531
1-(3,5-dimethylpiperazin-1-yl)-2-methylbutan-1-one
CID 63874418
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde (CID 174799451) is 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde is CC1CN(C)C(CO)C(C(=O)C=O)N1.
What is the InChIKey of 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde?
The InChIKey is JLCJCFTXDNPONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-6-3-11(2)7(4-12)9(10-6)8(14)5-13/h5-7,9-10,12H,3-4H2,1-2H3.
What are the key properties of 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde?
2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde has a molecular weight of 200.24 g/mol, XLogP of -1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174799451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).