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

C17H16Cl2N4O2 — CID 109230853

IUPAC4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(Nc3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C17H16Cl2N4O2/c18-13-6-14(19)8-15(7-13)21-16-5-12(9-20-10-16)17(25)23-3-1-22(11-24)2-4-23/h5-11,21H,1-4H2
InChIKeyXNCOGSZQXKHATO-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.05
Rot. Bonds4

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

4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109230853) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID109230853
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(Nc3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C17H16Cl2N4O2/c18-13-6-14(19)8-15(7-13)21-16-5-12(9-20-10-16)17(25)23-3-1-22(11-24)2-4-23/h5-11,21H,1-4H2
InChIKeyXNCOGSZQXKHATO-UHFFFAOYSA-N
XLogP3.05
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230809
4-[5-(4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230801
4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230813
[5-(3,5-dichloroanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109227164
4-[5-(2-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230841
4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230844
4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230814
1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231098
5-(4-formylpiperazine-1-carbonyl)-N-propylpyridine-3-carboxamide
CID 109101150
[5-(3,4-dichloroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230218
4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
4-[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230732

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (CID 109230853) is 4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cncc(Nc3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is XNCOGSZQXKHATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c18-13-6-14(19)8-15(7-13)21-16-5-12(9-20-10-16)17(25)23-3-1-22(11-24)2-4-23/h5-11,21H,1-4H2.
What are the key properties of 4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 379.25 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109230853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).