1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione

C21H23ClN2O3 — CID 121448945

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-27-20-8-3-2-7-18(20)19(25)9-10-21(26)24-13-11-23(12-14-24)17-6-4-5-16(22)15-17/h2-8,15H,9-14H2,1H3
InChIKeyBZJRKHDXACWSDV-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.66
Rot. Bonds6

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione

1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione (PubChem CID 121448945) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
PubChem CID121448945
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-27-20-8-3-2-7-18(20)19(25)9-10-21(26)24-13-11-23(12-14-24)17-6-4-5-16(22)15-17/h2-8,15H,9-14H2,1H3
InChIKeyBZJRKHDXACWSDV-UHFFFAOYSA-N
XLogP3.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203423
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 20969074
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9372365
1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108729587
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27133567
1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108741931
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 40696539
1-(4-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335597
2-(3-chlorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110818232

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione (CID 121448945) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione?
The InChIKey is BZJRKHDXACWSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-27-20-8-3-2-7-18(20)19(25)9-10-21(26)24-13-11-23(12-14-24)17-6-4-5-16(22)15-17/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione?
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione has a molecular weight of 386.88 g/mol, XLogP of 3.66, 6 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-(2-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 121448945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).