4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one

C19H26Cl2N2O — CID 69021126

IUPAC4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one
SMILESCCC(CC)N1CCN(C(=O)C=CCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N2O/c1-3-16(4-2)22-10-12-23(13-11-22)19(24)7-5-6-15-8-9-17(20)18(21)14-15/h5,7-9,14,16H,3-4,6,10-13H2,1-2H3
InChIKeyIOADEHRYWNDBLD-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.42
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one

4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one (PubChem CID 69021126) has the molecular formula C19H26Cl2N2O and a molecular weight of 369.34 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one
PubChem CID69021126
Molecular FormulaC19H26Cl2N2O
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Name4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one
SMILESCCC(CC)N1CCN(C(=O)C=CCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N2O/c1-3-16(4-2)22-10-12-23(13-11-22)19(24)7-5-6-15-8-9-17(20)18(21)14-15/h5,7-9,14,16H,3-4,6,10-13H2,1-2H3
InChIKeyIOADEHRYWNDBLD-UHFFFAOYSA-N
XLogP4.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.42
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-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione
CID 73446604
4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
CID 18456479
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19295021
(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
CID 99776499
N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride
CID 18456191
N-(2,5-dichlorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519706
(E)-1-(aziridin-1-yl)pent-2-en-1-one
CID 131245090
N-(2-chloro-4-methylphenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111754219
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene
CID 21327838

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one (CID 69021126) is 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one is CCC(CC)N1CCN(C(=O)C=CCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is IOADEHRYWNDBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O/c1-3-16(4-2)22-10-12-23(13-11-22)19(24)7-5-6-15-8-9-17(20)18(21)14-15/h5,7-9,14,16H,3-4,6,10-13H2,1-2H3.
What are the key properties of 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one?
4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 369.34 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 69021126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).