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

C18H20N4O3 — CID 109230814

IUPAC4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccccc1Nc1cncc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C18H20N4O3/c1-25-17-5-3-2-4-16(17)20-15-10-14(11-19-12-15)18(24)22-8-6-21(13-23)7-9-22/h2-5,10-13,20H,6-9H2,1H3
InChIKeyCBXHKDZIGSGMEE-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.75
Rot. Bonds5

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

4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109230814) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID109230814
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccccc1Nc1cncc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C18H20N4O3/c1-25-17-5-3-2-4-16(17)20-15-10-14(11-19-12-15)18(24)22-8-6-21(13-23)7-9-22/h2-5,10-13,20H,6-9H2,1H3
InChIKeyCBXHKDZIGSGMEE-UHFFFAOYSA-N
XLogP1.75
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-methoxyanilino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109237540
4-[5-(2-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230841
4-[5-(4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230801
[5-(2-ethoxyanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230172
4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230813
methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109231125
[5-(2-methoxy-5-methylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225626
azepan-1-yl-[5-(2-phenoxyanilino)-3-pyridinyl]methanone
CID 109241297
4-[5-(2-methoxyanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278823
4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230853
methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109241271
[5-(2-methylanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226338

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (CID 109230814) is 4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is COc1ccccc1Nc1cncc(C(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of 4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is CBXHKDZIGSGMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-25-17-5-3-2-4-16(17)20-15-10-14(11-19-12-15)18(24)22-8-6-21(13-23)7-9-22/h2-5,10-13,20H,6-9H2,1H3.
What are the key properties of 4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 340.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109230814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).