[4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone

C16H23N3O2 — CID 62905278

IUPAC[4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
SMILESNc1ccc(N2CCN(C(=O)C3CCOCC3)CC2)cc1
InChIInChI=1S/C16H23N3O2/c17-14-1-3-15(4-2-14)18-7-9-19(10-8-18)16(20)13-5-11-21-12-6-13/h1-4,13H,5-12,17H2
InChIKeyCETFFVQSBYNGEG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.34
Rot. Bonds2

About [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone

[4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 62905278) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
PubChem CID62905278
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
SMILESNc1ccc(N2CCN(C(=O)C3CCOCC3)CC2)cc1
InChIInChI=1S/C16H23N3O2/c17-14-1-3-15(4-2-14)18-7-9-19(10-8-18)16(20)13-5-11-21-12-6-13/h1-4,13H,5-12,17H2
InChIKeyCETFFVQSBYNGEG-UHFFFAOYSA-N
XLogP1.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
[4-(4-aminophenyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 70311502
[4-(3-chlorophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 78802038
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
oxan-4-yl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334392
[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 58940770
[4-(4-aminophenyl)piperazin-1-yl]-(2-methylcyclopentyl)methanone
CID 107174788
morpholin-4-yl-[1-(4-propan-2-ylphenyl)piperidin-4-yl]methanone
CID 166901168
cyclohexyl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777393
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079073
cyclopropyl-[4-[4-(1,3-dihydroisoindol-2-yl)phenyl]piperazin-1-yl]methanone
CID 141336827

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone (CID 62905278) is [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone is Nc1ccc(N2CCN(C(=O)C3CCOCC3)CC2)cc1.
What is the InChIKey of [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is CETFFVQSBYNGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-14-1-3-15(4-2-14)18-7-9-19(10-8-18)16(20)13-5-11-21-12-6-13/h1-4,13H,5-12,17H2.
What are the key properties of [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone?
[4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 62905278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).