1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione

C23H28ClN3O2 — CID 121448930

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione
SMILESCN(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-25(2)17-18-6-8-19(9-7-18)22(28)10-11-23(29)27-14-12-26(13-15-27)21-5-3-4-20(24)16-21/h3-9,16H,10-15,17H2,1-2H3
InChIKeyOKSLLJAVQDHVGK-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.71
Rot. Bonds7

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione

1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione (PubChem CID 121448930) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione
PubChem CID121448930
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione
SMILESCN(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-25(2)17-18-6-8-19(9-7-18)22(28)10-11-23(29)27-14-12-26(13-15-27)21-5-3-4-20(24)16-21/h3-9,16H,10-15,17H2,1-2H3
InChIKeyOKSLLJAVQDHVGK-UHFFFAOYSA-N
XLogP3.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione with MolForge

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Related Compounds

5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-[4-[(dimethylamino)methyl]phenyl]imidazolidine-2,4-dione
CID 121437807
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 20969074
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017492
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115179
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 108518852
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464624

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione (CID 121448930) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione is CN(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione?
The InChIKey is OKSLLJAVQDHVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-25(2)17-18-6-8-19(9-7-18)22(28)10-11-23(29)27-14-12-26(13-15-27)21-5-3-4-20(24)16-21/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione?
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione has a molecular weight of 413.95 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione is sourced from PubChem (CID 121448930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).