(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C18H26ClN3O — CID 166419448

IUPAC(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)/C=C/CN(C)C)CC1
InChIInChI=1S/C18H26ClN3O/c1-15(16-7-4-5-8-17(16)19)21-11-13-22(14-12-21)18(23)9-6-10-20(2)3/h4-9,15H,10-14H2,1-3H3/b9-6+
InChIKeyUICALVIQLCJRLM-RMKNXTFCSA-N
MW335.88 g/mol
LogP2.66
Rot. Bonds5

About (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 166419448) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID166419448
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)/C=C/CN(C)C)CC1
InChIInChI=1S/C18H26ClN3O/c1-15(16-7-4-5-8-17(16)19)21-11-13-22(14-12-21)18(23)9-6-10-20(2)3/h4-9,15H,10-14H2,1-3H3/b9-6+
InChIKeyUICALVIQLCJRLM-RMKNXTFCSA-N
XLogP2.66
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 87024440
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55564029
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55564385
2-amino-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119852079
(1-aminocyclopropyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119852070
4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 145048892
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 46579668
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 55563553
(E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 154873024
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 134043799
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55563607

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 166419448) is (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is CC(c1ccccc1Cl)N1CCN(C(=O)/C=C/CN(C)C)CC1.
What is the InChIKey of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is UICALVIQLCJRLM-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-15(16-7-4-5-8-17(16)19)21-11-13-22(14-12-21)18(23)9-6-10-20(2)3/h4-9,15H,10-14H2,1-3H3/b9-6+.
What are the key properties of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 335.88 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 166419448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).