N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide

C21H26N4O2 — CID 109230949

IUPACN-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cncc(N2CCN(C=O)CC2)c1
InChIInChI=1S/C21H26N4O2/c1-21(2,3)18-6-4-5-7-19(18)23-20(27)16-12-17(14-22-13-16)25-10-8-24(15-26)9-11-25/h4-7,12-15H,8-11H2,1-3H3,(H,23,27)
InChIKeyXOQAKICUPKDSMD-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.91
Rot. Bonds4

About N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide

N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 109230949) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID109230949
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cncc(N2CCN(C=O)CC2)c1
InChIInChI=1S/C21H26N4O2/c1-21(2,3)18-6-4-5-7-19(18)23-20(27)16-12-17(14-22-13-16)25-10-8-24(15-26)9-11-25/h4-7,12-15H,8-11H2,1-3H3,(H,23,27)
InChIKeyXOQAKICUPKDSMD-UHFFFAOYSA-N
XLogP2.91
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.91
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

N-(2-chlorophenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230953
5-(4-formylpiperazin-1-yl)-N-(2-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 109230971
N-(4-fluorophenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230952
N-(4-ethylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230941
methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109230985
N-(2-methylphenyl)-5-morpholin-4-ylpyridine-3-carboxamide
CID 109228626
5-(tert-butylamino)-N-(2-tert-butylphenyl)pyridine-3-carboxamide
CID 109239410
5-(4-formylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109230884
N-butan-2-yl-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109225130
N-(2-chlorophenyl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230650
N-(2-chlorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109238742
N-(2-tert-butylphenyl)pyridine-3-carboxamide
CID 1244993

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide (CID 109230949) is N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide is CC(C)(C)c1ccccc1NC(=O)c1cncc(N2CCN(C=O)CC2)c1.
What is the InChIKey of N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is XOQAKICUPKDSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-21(2,3)18-6-4-5-7-19(18)23-20(27)16-12-17(14-22-13-16)25-10-8-24(15-26)9-11-25/h4-7,12-15H,8-11H2,1-3H3,(H,23,27).
What are the key properties of N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide?
N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 109230949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).