3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde

C12H23N3O — CID 134173817

IUPAC3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde
SMILESCN1CCN(CC2CCCN(C=O)C2)CC1
InChIInChI=1S/C12H23N3O/c1-13-5-7-14(8-6-13)9-12-3-2-4-15(10-12)11-16/h11-12H,2-10H2,1H3
InChIKeyYEPAHSAFKVVCAU-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.10
Rot. Bonds3

About 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde

3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde (PubChem CID 134173817) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde
PubChem CID134173817
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde
SMILESCN1CCN(CC2CCCN(C=O)C2)CC1
InChIInChI=1S/C12H23N3O/c1-13-5-7-14(8-6-13)9-12-3-2-4-15(10-12)11-16/h11-12H,2-10H2,1H3
InChIKeyYEPAHSAFKVVCAU-UHFFFAOYSA-N
XLogP0.10
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 ≤ 50.10
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 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde (CID 134173817) is 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde is CN1CCN(CC2CCCN(C=O)C2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde?
The InChIKey is YEPAHSAFKVVCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-13-5-7-14(8-6-13)9-12-3-2-4-15(10-12)11-16/h11-12H,2-10H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde?
3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde has a molecular weight of 225.34 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 134173817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).