4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde

C18H20N4O2 — CID 109186970

IUPAC4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(Nc2ccc(C(=O)N3CCN(C=O)CC3)nc2)c1
InChIInChI=1S/C18H20N4O2/c1-14-3-2-4-15(11-14)20-16-5-6-17(19-12-16)18(24)22-9-7-21(13-23)8-10-22/h2-6,11-13,20H,7-10H2,1H3
InChIKeyNJFOOFOUHQHMEG-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.05
Rot. Bonds4

About 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde

4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109186970) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
PubChem CID109186970
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(Nc2ccc(C(=O)N3CCN(C=O)CC3)nc2)c1
InChIInChI=1S/C18H20N4O2/c1-14-3-2-4-15(11-14)20-16-5-6-17(19-12-16)18(24)22-9-7-21(13-23)8-10-22/h2-6,11-13,20H,7-10H2,1H3
InChIKeyNJFOOFOUHQHMEG-UHFFFAOYSA-N
XLogP2.05
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.05
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-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186977
[5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109194522
4-[5-(3,4-dichloroanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109187042
4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326469
[5-(3-fluoroanilino)-2-pyridinyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109194252
4-[5-(5-chloro-2-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186998
4-[5-(2-propan-2-ylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186985
2-(4-formylpiperazine-1-carbonyl)-N-(3-methylphenyl)pyridine-4-carboxamide
CID 109084786
(5-anilino-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109181859
4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278795
2-(4-formylpiperazin-1-yl)-N-(3-methylphenyl)-2-oxoacetamide
CID 108515716
1-[4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209061

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde (CID 109186970) is 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde is Cc1cccc(Nc2ccc(C(=O)N3CCN(C=O)CC3)nc2)c1.
What is the InChIKey of 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is NJFOOFOUHQHMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-14-3-2-4-15(11-14)20-16-5-6-17(19-12-16)18(24)22-9-7-21(13-23)8-10-22/h2-6,11-13,20H,7-10H2,1H3.
What are the key properties of 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde?
4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 324.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109186970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).