2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde

C9H14N4O — CID 135151489

IUPAC2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde
SMILESO=CC(c1ncc[nH]1)N1CCNCC1
InChIInChI=1S/C9H14N4O/c14-7-8(9-11-1-2-12-9)13-5-3-10-4-6-13/h1-2,7-8,10H,3-6H2,(H,11,12)
InChIKeyXTHQKFAXCPRZFM-UHFFFAOYSA-N
MW194.24 g/mol
LogP-0.45
Rot. Bonds3

About 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde

2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde (PubChem CID 135151489) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde.

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde
PubChem CID135151489
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde
SMILESO=CC(c1ncc[nH]1)N1CCNCC1
InChIInChI=1S/C9H14N4O/c14-7-8(9-11-1-2-12-9)13-5-3-10-4-6-13/h1-2,7-8,10H,3-6H2,(H,11,12)
InChIKeyXTHQKFAXCPRZFM-UHFFFAOYSA-N
XLogP-0.45
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
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 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde?
The IUPAC name of 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde (CID 135151489) is 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde.
What is the SMILES notation for 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde?
The canonical SMILES for 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde is O=CC(c1ncc[nH]1)N1CCNCC1.
What is the InChIKey of 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde?
The InChIKey is XTHQKFAXCPRZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c14-7-8(9-11-1-2-12-9)13-5-3-10-4-6-13/h1-2,7-8,10H,3-6H2,(H,11,12).
What are the key properties of 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde?
2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde has a molecular weight of 194.24 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)-2-piperazin-1-ylacetaldehyde is sourced from PubChem (CID 135151489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).