2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde

C12H23N3O — CID 87628434

IUPAC2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde
SMILESCN1CCN(CC2CCCCN2C=O)CC1
InChIInChI=1S/C12H23N3O/c1-13-6-8-14(9-7-13)10-12-4-2-3-5-15(12)11-16/h11-12H,2-10H2,1H3
InChIKeyJTKWWCGCTPBRRT-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.24
Rot. Bonds3

About 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde

2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde (PubChem CID 87628434) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde
PubChem CID87628434
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde
SMILESCN1CCN(CC2CCCCN2C=O)CC1
InChIInChI=1S/C12H23N3O/c1-13-6-8-14(9-7-13)10-12-4-2-3-5-15(12)11-16/h11-12H,2-10H2,1H3
InChIKeyJTKWWCGCTPBRRT-UHFFFAOYSA-N
XLogP0.24
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde (CID 87628434) is 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde is CN1CCN(CC2CCCCN2C=O)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde?
The InChIKey is JTKWWCGCTPBRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-13-6-8-14(9-7-13)10-12-4-2-3-5-15(12)11-16/h11-12H,2-10H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde?
2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde has a molecular weight of 225.34 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 87628434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).