1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C16H25N3O — CID 43461583

IUPAC1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H25N3O/c1-16(2,3)12-15(20)19-10-8-18(9-11-19)14-6-4-13(17)5-7-14/h4-7H,8-12,17H2,1-3H3
InChIKeyVEJPQMAIZURYRT-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.35
Rot. Bonds2

About 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 43461583) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID43461583
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H25N3O/c1-16(2,3)12-15(20)19-10-8-18(9-11-19)14-6-4-13(17)5-7-14/h4-7H,8-12,17H2,1-3H3
InChIKeyVEJPQMAIZURYRT-UHFFFAOYSA-N
XLogP2.35
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 64685927
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]cyclopentanecarboxamide
CID 42663766
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 72644805
1-[4-(3-amino-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43462094
methyl 4-(4-aminophenyl)piperazine-1-carboxylate
CID 43461605
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774
1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one
CID 162774631
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 43461583) is 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is VEJPQMAIZURYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-16(2,3)12-15(20)19-10-8-18(9-11-19)14-6-4-13(17)5-7-14/h4-7H,8-12,17H2,1-3H3.
What are the key properties of 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 275.40 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 43461583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).