4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde

C13H20N4O — CID 174610895

IUPAC4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde
SMILESCCN1CCN(Cc2cc(N)ccn2)CC1C=O
InChIInChI=1S/C13H20N4O/c1-2-17-6-5-16(9-13(17)10-18)8-12-7-11(14)3-4-15-12/h3-4,7,10,13H,2,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyKJMUEABQMSHDEM-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.37
Rot. Bonds4

About 4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde

4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde (PubChem CID 174610895) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde
PubChem CID174610895
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde
SMILESCCN1CCN(Cc2cc(N)ccn2)CC1C=O
InChIInChI=1S/C13H20N4O/c1-2-17-6-5-16(9-13(17)10-18)8-12-7-11(14)3-4-15-12/h3-4,7,10,13H,2,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyKJMUEABQMSHDEM-UHFFFAOYSA-N
XLogP0.37
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde?
The IUPAC name of 4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde (CID 174610895) is 4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde.
What is the SMILES notation for 4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde?
The canonical SMILES for 4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde is CCN1CCN(Cc2cc(N)ccn2)CC1C=O.
What is the InChIKey of 4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde?
The InChIKey is KJMUEABQMSHDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-17-6-5-16(9-13(17)10-18)8-12-7-11(14)3-4-15-12/h3-4,7,10,13H,2,5-6,8-9H2,1H3,(H2,14,15).
What are the key properties of 4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde?
4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde has a molecular weight of 248.33 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-pyridinyl)methyl]-1-ethylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174610895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).