(E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide

C18H25ClN4O2 — CID 166404770

IUPAC(E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H25ClN4O2/c1-21(2)8-4-7-17(24)20-14-18(25)23-11-9-22(10-12-23)16-6-3-5-15(19)13-16/h3-7,13H,8-12,14H2,1-2H3,(H,20,24)/b7-4+
InChIKeyNGMNHCFSQCDTIS-QPJJXVBHSA-N
MW364.88 g/mol
LogP1.22
Rot. Bonds6

About (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide

(E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide (PubChem CID 166404770) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide
PubChem CID166404770
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name(E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H25ClN4O2/c1-21(2)8-4-7-17(24)20-14-18(25)23-11-9-22(10-12-23)16-6-3-5-15(19)13-16/h3-7,13H,8-12,14H2,1-2H3,(H,20,24)/b7-4+
InChIKeyNGMNHCFSQCDTIS-QPJJXVBHSA-N
XLogP1.22
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-phenylacetamide
CID 113097807
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-(methylamino)propanamide
CID 119874775
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
CID 119874784
2-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 56548042
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-ethylanilino)ethanone
CID 109004339
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112994503

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide (CID 166404770) is (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is NGMNHCFSQCDTIS-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c1-21(2)8-4-7-17(24)20-14-18(25)23-11-9-22(10-12-23)16-6-3-5-15(19)13-16/h3-7,13H,8-12,14H2,1-2H3,(H,20,24)/b7-4+.
What are the key properties of (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 364.88 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166404770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).