(2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one

C17H25N3O — CID 104984171

IUPAC(2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
SMILESC=CCN1CCN(C(=O)[C@@H](N)CCc2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c1-2-10-19-11-13-20(14-12-19)17(21)16(18)9-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14,18H2/t16-/m0/s1
InChIKeyLYYDPCBYWMKVES-INIZCTEOSA-N
MW287.41 g/mol
LogP1.28
Rot. Bonds6

About (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one

(2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (PubChem CID 104984171) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
PubChem CID104984171
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
SMILESC=CCN1CCN(C(=O)[C@@H](N)CCc2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c1-2-10-19-11-13-20(14-12-19)17(21)16(18)9-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14,18H2/t16-/m0/s1
InChIKeyLYYDPCBYWMKVES-INIZCTEOSA-N
XLogP1.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-phenyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 61174513
2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
CID 104984119
4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 6468754
3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 80549933
2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 69254235
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 104984754
N-phenyl-4-prop-2-enylpiperazine-1-carboxamide
CID 23822231
(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
CID 104984443
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (CID 104984171) is (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one is C=CCN1CCN(C(=O)[C@@H](N)CCc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The InChIKey is LYYDPCBYWMKVES-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-10-19-11-13-20(14-12-19)17(21)16(18)9-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14,18H2/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
(2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one has a molecular weight of 287.41 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 104984171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).