4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde

C13H22N2O3 — CID 82120157

IUPAC4-[2-(hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde
SMILESC1CCC(C(C1)CO)C(=O)N2CCN(CC2)C=O
InChIInChI=1S/C13H22N2O3/c16-9-11-3-1-2-4-12(11)13(18)15-7-5-14(10-17)6-8-15/h10-12,16H,1-9H2
InChIKeyUDQZQPFVFZMAMG-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.10
Rot. Bonds2

About 4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde

4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde (PubChem CID 82120157) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde
PubChem CID82120157
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[2-(hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde
SMILESC1CCC(C(C1)CO)C(=O)N2CCN(CC2)C=O
InChIInChI=1S/C13H22N2O3/c16-9-11-3-1-2-4-12(11)13(18)15-7-5-14(10-17)6-8-15/h10-12,16H,1-9H2
InChIKeyUDQZQPFVFZMAMG-UHFFFAOYSA-N
XLogP0.10
TPSA60.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity301

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.10
H-Bond Donors ≤ 51
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 4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde (CID 82120157) is 4-[2-(hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde is C1CCC(C(C1)CO)C(=O)N2CCN(CC2)C=O.
What is the InChIKey of 4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde?
The InChIKey is UDQZQPFVFZMAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c16-9-11-3-1-2-4-12(11)13(18)15-7-5-14(10-17)6-8-15/h10-12,16H,1-9H2.
What are the key properties of 4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde?
4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde has a molecular weight of 254.33 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(Hydroxymethyl)cyclohexanecarbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 82120157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).