(2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one

C17H25N3O — CID 89177268

IUPAC(2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one
SMILESC=C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)C
InChIInChI=1S/C17H25N3O/c1-4-16(18(2)3)17(21)20-12-10-19(11-13-20)14-15-8-6-5-7-9-15/h4-9,16H,1,10-14H2,2-3H3/t16-/m1/s1
InChIKeyYJIHKKQDQCHASZ-MRXNPFEDSA-N
MW287.41 g/mol
LogP1.45
Rot. Bonds5

About (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one

(2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one (PubChem CID 89177268) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one
PubChem CID89177268
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one
SMILESC=C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)C
InChIInChI=1S/C17H25N3O/c1-4-16(18(2)3)17(21)20-12-10-19(11-13-20)14-15-8-6-5-7-9-15/h4-9,16H,1,10-14H2,2-3H3/t16-/m1/s1
InChIKeyYJIHKKQDQCHASZ-MRXNPFEDSA-N
XLogP1.45
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone
CID 110753929
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
CID 64896822
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one (CID 89177268) is (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one is C=C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)C.
What is the InChIKey of (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one?
The InChIKey is YJIHKKQDQCHASZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-16(18(2)3)17(21)20-12-10-19(11-13-20)14-15-8-6-5-7-9-15/h4-9,16H,1,10-14H2,2-3H3/t16-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one?
(2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one has a molecular weight of 287.41 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one is sourced from PubChem (CID 89177268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).