3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde

C14H27N3O2 — CID 55128527

IUPAC3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde
SMILESCN(C)CCN1CCN(CC2(C=O)CCOC2)CC1
InChIInChI=1S/C14H27N3O2/c1-15(2)4-5-16-6-8-17(9-7-16)11-14(12-18)3-10-19-13-14/h12H,3-11,13H2,1-2H3
InChIKeyQECBEWHFIPJBHI-UHFFFAOYSA-N
MW269.39 g/mol
LogP-0.23
Rot. Bonds6

About 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde

3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde (PubChem CID 55128527) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde
PubChem CID55128527
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde
SMILESCN(C)CCN1CCN(CC2(C=O)CCOC2)CC1
InChIInChI=1S/C14H27N3O2/c1-15(2)4-5-16-6-8-17(9-7-16)11-14(12-18)3-10-19-13-14/h12H,3-11,13H2,1-2H3
InChIKeyQECBEWHFIPJBHI-UHFFFAOYSA-N
XLogP-0.23
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde (CID 55128527) is 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde is CN(C)CCN1CCN(CC2(C=O)CCOC2)CC1.
What is the InChIKey of 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
The InChIKey is QECBEWHFIPJBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-15(2)4-5-16-6-8-17(9-7-16)11-14(12-18)3-10-19-13-14/h12H,3-11,13H2,1-2H3.
What are the key properties of 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde has a molecular weight of 269.39 g/mol, XLogP of -0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 55128527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).