3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde

C14H26N2O2 — CID 62277008

IUPAC3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde
SMILESCC(C)(C)N1CCN(CC2(C=O)CCOC2)CC1
InChIInChI=1S/C14H26N2O2/c1-13(2,3)16-7-5-15(6-8-16)10-14(11-17)4-9-18-12-14/h11H,4-10,12H2,1-3H3
InChIKeyMTVIWHCWCWCPEU-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.01
Rot. Bonds3

About 3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde

3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde (PubChem CID 62277008) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde
PubChem CID62277008
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde
SMILESCC(C)(C)N1CCN(CC2(C=O)CCOC2)CC1
InChIInChI=1S/C14H26N2O2/c1-13(2,3)16-7-5-15(6-8-16)10-14(11-17)4-9-18-12-14/h11H,4-10,12H2,1-3H3
InChIKeyMTVIWHCWCWCPEU-UHFFFAOYSA-N
XLogP1.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde (CID 62277008) is 3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde is CC(C)(C)N1CCN(CC2(C=O)CCOC2)CC1.
What is the InChIKey of 3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde?
The InChIKey is MTVIWHCWCWCPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-13(2,3)16-7-5-15(6-8-16)10-14(11-17)4-9-18-12-14/h11H,4-10,12H2,1-3H3.
What are the key properties of 3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde?
3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde has a molecular weight of 254.37 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 62277008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).