1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde

C12H19N3O — CID 62656814

IUPAC1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde
SMILESCc1nccn1CCN1CCC(C=O)CC1
InChIInChI=1S/C12H19N3O/c1-11-13-4-7-15(11)9-8-14-5-2-12(10-16)3-6-14/h4,7,10,12H,2-3,5-6,8-9H2,1H3
InChIKeyCIVADZIJVFIOKV-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.10
Rot. Bonds4

About 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde

1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde (PubChem CID 62656814) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde
PubChem CID62656814
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde
SMILESCc1nccn1CCN1CCC(C=O)CC1
InChIInChI=1S/C12H19N3O/c1-11-13-4-7-15(11)9-8-14-5-2-12(10-16)3-6-14/h4,7,10,12H,2-3,5-6,8-9H2,1H3
InChIKeyCIVADZIJVFIOKV-UHFFFAOYSA-N
XLogP1.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.10
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 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde (CID 62656814) is 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde is Cc1nccn1CCN1CCC(C=O)CC1.
What is the InChIKey of 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde?
The InChIKey is CIVADZIJVFIOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-11-13-4-7-15(11)9-8-14-5-2-12(10-16)3-6-14/h4,7,10,12H,2-3,5-6,8-9H2,1H3.
What are the key properties of 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde?
1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde has a molecular weight of 221.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 62656814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).