4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde

C19H20N4O4 — CID 109230844

IUPAC4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(Nc3ccc4c(c3)OCCO4)c2)CC1
InChIInChI=1S/C19H20N4O4/c24-13-22-3-5-23(6-4-22)19(25)14-9-16(12-20-11-14)21-15-1-2-17-18(10-15)27-8-7-26-17/h1-2,9-13,21H,3-8H2
InChIKeyDZCLTCNTNRAXQD-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.51
Rot. Bonds4

About 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde

4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109230844) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID109230844
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(Nc3ccc4c(c3)OCCO4)c2)CC1
InChIInChI=1S/C19H20N4O4/c24-13-22-3-5-23(6-4-22)19(25)14-9-16(12-20-11-14)21-15-1-2-17-18(10-15)27-8-7-26-17/h1-2,9-13,21H,3-8H2
InChIKeyDZCLTCNTNRAXQD-UHFFFAOYSA-N
XLogP1.51
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.51
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

4-[5-(4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230801
4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230813
4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230809
4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254428
4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230730
4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230853
4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345832
4-[5-(2-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230841
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
CID 108996028
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 109243048
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 109245994
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134621

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (CID 109230844) is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cncc(Nc3ccc4c(c3)OCCO4)c2)CC1.
What is the InChIKey of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is DZCLTCNTNRAXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c24-13-22-3-5-23(6-4-22)19(25)14-9-16(12-20-11-14)21-15-1-2-17-18(10-15)27-8-7-26-17/h1-2,9-13,21H,3-8H2.
What are the key properties of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 368.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109230844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).