1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one

C17H27N3O — CID 113078712

IUPAC1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C17H27N3O/c1-14(2)13-17(21)20-11-9-19(10-12-20)16-7-5-15(6-8-16)18(3)4/h5-8,14H,9-13H2,1-4H3
InChIKeyGPZOGCBQSAFAQF-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.45
Rot. Bonds4

About 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 113078712) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID113078712
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C17H27N3O/c1-14(2)13-17(21)20-11-9-19(10-12-20)16-7-5-15(6-8-16)18(3)4/h5-8,14H,9-13H2,1-4H3
InChIKeyGPZOGCBQSAFAQF-UHFFFAOYSA-N
XLogP2.45
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 155453460
4-[4-(dimethylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113078773
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 83971688
1-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 121053699
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 112763089
1-[4-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110869101
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 169371487
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 113078739

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one (CID 113078712) is 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is GPZOGCBQSAFAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(2)13-17(21)20-11-9-19(10-12-20)16-7-5-15(6-8-16)18(3)4/h5-8,14H,9-13H2,1-4H3.
What are the key properties of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 289.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 113078712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).