4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione

C19H26Cl2N2O3 — CID 18456479

IUPAC4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCC(CC)N1CCN(C(=O)C(O)CC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N2O3/c1-3-14(4-2)22-7-9-23(10-8-22)19(26)18(25)12-17(24)13-5-6-15(20)16(21)11-13/h5-6,11,14,18,25H,3-4,7-10,12H2,1-2H3
InChIKeyPNOCQZDVYUFQIZ-UHFFFAOYSA-N
MW401.33 g/mol
LogP3.26
Rot. Bonds7

About 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione

4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 18456479) has the molecular formula C19H26Cl2N2O3 and a molecular weight of 401.33 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID18456479
Molecular FormulaC19H26Cl2N2O3
Molecular Weight401.33 g/mol
Exact Mass400.13
IUPAC Name4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCC(CC)N1CCN(C(=O)C(O)CC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N2O3/c1-3-14(4-2)22-7-9-23(10-8-22)19(26)18(25)12-17(24)13-5-6-15(20)16(21)11-13/h5-6,11,14,18,25H,3-4,7-10,12H2,1-2H3
InChIKeyPNOCQZDVYUFQIZ-UHFFFAOYSA-N
XLogP3.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione with MolForge

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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)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one
CID 69021126
1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
CID 82065298
(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
CID 99776499
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
N-(2,5-dichlorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519706
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
4-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64693041

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione (CID 18456479) is 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione is CCC(CC)N1CCN(C(=O)C(O)CC(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is PNOCQZDVYUFQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O3/c1-3-14(4-2)22-7-9-23(10-8-22)19(26)18(25)12-17(24)13-5-6-15(20)16(21)11-13/h5-6,11,14,18,25H,3-4,7-10,12H2,1-2H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 401.33 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 18456479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).