methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate

C23H25ClN2O5 — CID 43063805

IUPACmethyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25ClN2O5/c1-29-23(28)22(17-4-6-18(24)7-5-17)26-12-10-25(11-13-26)21(27)9-3-16-2-8-19-20(14-16)31-15-30-19/h2,4-8,14,22H,3,9-13,15H2,1H3
InChIKeyHLIWDESYEUYWPL-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.06
Rot. Bonds6

About methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate

methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 43063805) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID43063805
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Namemethyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25ClN2O5/c1-29-23(28)22(17-4-6-18(24)7-5-17)26-12-10-25(11-13-26)21(27)9-3-16-2-8-19-20(14-16)31-15-30-19/h2,4-8,14,22H,3,9-13,15H2,1H3
InChIKeyHLIWDESYEUYWPL-UHFFFAOYSA-N
XLogP3.06
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate
CID 46431367
methyl 2-(4-chlorophenyl)-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 42885945
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108536946
3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 55716469
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472163
methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate
CID 46605113
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl 2-(4-chlorophenyl)-2-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetate
CID 78866443
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate (CID 43063805) is methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is HLIWDESYEUYWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-29-23(28)22(17-4-6-18(24)7-5-17)26-12-10-25(11-13-26)21(27)9-3-16-2-8-19-20(14-16)31-15-30-19/h2,4-8,14,22H,3,9-13,15H2,1H3.
What are the key properties of methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 444.92 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 43063805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).