4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde

C21H26N4O2 — CID 109230766

IUPAC4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCC(C)N(Cc1ccccc1)c1cncc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C21H26N4O2/c1-17(2)25(15-18-6-4-3-5-7-18)20-12-19(13-22-14-20)21(27)24-10-8-23(16-26)9-11-24/h3-7,12-14,16-17H,8-11,15H2,1-2H3
InChIKeyMGSYNSLWJNOHEB-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.41
Rot. Bonds6

About 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde

4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109230766) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID109230766
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCC(C)N(Cc1ccccc1)c1cncc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C21H26N4O2/c1-17(2)25(15-18-6-4-3-5-7-18)20-12-19(13-22-14-20)21(27)24-10-8-23(16-26)9-11-24/h3-7,12-14,16-17H,8-11,15H2,1-2H3
InChIKeyMGSYNSLWJNOHEB-UHFFFAOYSA-N
XLogP2.41
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109155012
[5-[benzyl(propan-2-yl)amino]-3-pyridinyl]-(2,3-dihydroindol-1-yl)methanone
CID 109239741
[5-[benzyl(propan-2-yl)amino]-3-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109239732
5-(4-formylpiperazine-1-carbonyl)-N-methyl-N-phenylpyridine-3-carboxamide
CID 109104691
[2-[benzyl(propan-2-yl)amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249970
[5-(diethylamino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109237509
5-[benzyl(propan-2-yl)amino]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 109239760
5-[benzyl(propan-2-yl)amino]-N-ethyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 109239775
[4-[5-(diethylamino)pyridine-3-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109238550
[5-[benzyl(propan-2-yl)amino]-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184622
N-[4-(dimethylamino)phenyl]-5-(4-formylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104739
[5-(N-ethylanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230145

Frequently Asked Questions

What is the IUPAC name of 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde (CID 109230766) is 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde is CC(C)N(Cc1ccccc1)c1cncc(C(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is MGSYNSLWJNOHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-17(2)25(15-18-6-4-3-5-7-18)20-12-19(13-22-14-20)21(27)24-10-8-23(16-26)9-11-24/h3-7,12-14,16-17H,8-11,15H2,1-2H3.
What are the key properties of 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 366.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109230766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).