1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione

C19H24Cl2N2O2 — CID 73446604

IUPAC1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione
SMILESCCC(CC)N1CCN(C(=O)C=CC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H24Cl2N2O2/c1-3-15(4-2)22-9-11-23(12-10-22)19(25)8-7-18(24)14-5-6-16(20)17(21)13-14/h5-8,13,15H,3-4,9-12H2,1-2H3
InChIKeyDMTIMLCVVIMBEC-UHFFFAOYSA-N
MW383.32 g/mol
LogP4.07
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione

1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione (PubChem CID 73446604) has the molecular formula C19H24Cl2N2O2 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione
PubChem CID73446604
Molecular FormulaC19H24Cl2N2O2
Molecular Weight383.32 g/mol
Exact Mass382.12
IUPAC Name1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione
SMILESCCC(CC)N1CCN(C(=O)C=CC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H24Cl2N2O2/c1-3-15(4-2)22-9-11-23(12-10-22)19(25)8-7-18(24)14-5-6-16(20)17(21)13-14/h5-8,13,15H,3-4,9-12H2,1-2H3
InChIKeyDMTIMLCVVIMBEC-UHFFFAOYSA-N
XLogP4.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.07
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

4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one
CID 69021126
4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
CID 18456479
(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride
CID 18456191
(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
CID 99776499
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
CID 123362586
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-ethylacetamide
CID 93210659
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
N-(2,5-dichlorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519706
(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 17022978
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione (CID 73446604) is 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione is CCC(CC)N1CCN(C(=O)C=CC(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione?
The InChIKey is DMTIMLCVVIMBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O2/c1-3-15(4-2)22-9-11-23(12-10-22)19(25)8-7-18(24)14-5-6-16(20)17(21)13-14/h5-8,13,15H,3-4,9-12H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione?
1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione has a molecular weight of 383.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 73446604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).