1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

C12H22N2O — CID 156511039

IUPAC1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)[C@@H](CC)C1
InChIInChI=1S/C12H22N2O/c1-5-11-9-13(12(15)6-2)7-8-14(11)10(3)4/h6,10-11H,2,5,7-9H2,1,3-4H3/t11-/m0/s1
InChIKeyFMJYHIOTKRBALR-NSHDSACASA-N
MW210.32 g/mol
LogP1.50
Rot. Bonds3

About 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156511039) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
PubChem CID156511039
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)[C@@H](CC)C1
InChIInChI=1S/C12H22N2O/c1-5-11-9-13(12(15)6-2)7-8-14(11)10(3)4/h6,10-11H,2,5,7-9H2,1,3-4H3/t11-/m0/s1
InChIKeyFMJYHIOTKRBALR-NSHDSACASA-N
XLogP1.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid
CID 134500157
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
(2-cyclopropylpyrimidin-5-yl)-(3-ethyl-4-propan-2-ylpiperazin-1-yl)methanone
CID 72911490
1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one
CID 174260839
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432
(2R)-2-ethyl-1-propan-2-ylaziridine
CID 59459524
(2,4-dimethylpyrimidin-5-yl)-[(3R)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 97142002
5-[(3R)-3-ethyl-4-propan-2-ylpiperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 99949676
[3-(dimethylamino)phenyl]-(3-ethyl-4-propan-2-ylpiperazin-1-yl)methanone
CID 70762011
[3-(dimethylamino)phenyl]-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 96578559

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (CID 156511039) is 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)C)[C@@H](CC)C1.
What is the InChIKey of 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is FMJYHIOTKRBALR-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-11-9-13(12(15)6-2)7-8-14(11)10(3)4/h6,10-11H,2,5,7-9H2,1,3-4H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156511039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).