4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde

C19H20N4O4 — CID 109230730

IUPAC4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(NCc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C19H20N4O4/c24-12-22-3-5-23(6-4-22)19(25)15-8-16(11-20-10-15)21-9-14-1-2-17-18(7-14)27-13-26-17/h1-2,7-8,10-12,21H,3-6,9,13H2
InChIKeyGFEUQRHMFNZMJZ-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.34
Rot. Bonds5

About 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde

4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109230730) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID109230730
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(NCc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C19H20N4O4/c24-12-22-3-5-23(6-4-22)19(25)15-8-16(11-20-10-15)21-9-14-1-2-17-18(7-14)27-13-26-17/h1-2,7-8,10-12,21H,3-6,9,13H2
InChIKeyGFEUQRHMFNZMJZ-UHFFFAOYSA-N
XLogP1.34
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109234647
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109234661
4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230844
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084647
4-[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230732
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254428
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104549
5-(1,3-benzodioxol-5-ylmethylamino)-N-(2-chlorophenyl)pyridine-3-carboxamide
CID 109234686
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (CID 109230730) is 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cncc(NCc3ccc4c(c3)OCO4)c2)CC1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is GFEUQRHMFNZMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c24-12-22-3-5-23(6-4-22)19(25)15-8-16(11-20-10-15)21-9-14-1-2-17-18(7-14)27-13-26-17/h1-2,7-8,10-12,21H,3-6,9,13H2.
What are the key properties of 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 368.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109230730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).