methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate

C27H36ClN3O3 — CID 19602703

IUPACmethyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)Oc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1
InChIInChI=1S/C27H36ClN3O3/c1-33-27(32)26(20-22-2-4-23(28)5-3-22)34-25-8-6-24(7-9-25)31-18-16-30(17-19-31)15-12-21-10-13-29-14-11-21/h2-9,21,26,29H,10-20H2,1H3
InChIKeyXXCWDLFIDIHPJW-UHFFFAOYSA-N
MW486.06 g/mol
LogP4.01
Rot. Bonds9

About methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate

methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate (PubChem CID 19602703) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate
PubChem CID19602703
Molecular FormulaC27H36ClN3O3
Molecular Weight486.06 g/mol
Exact Mass485.24
IUPAC Namemethyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)Oc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1
InChIInChI=1S/C27H36ClN3O3/c1-33-27(32)26(20-22-2-4-23(28)5-3-22)34-25-8-6-24(7-9-25)31-18-16-30(17-19-31)15-12-21-10-13-29-14-11-21/h2-9,21,26,29H,10-20H2,1H3
InChIKeyXXCWDLFIDIHPJW-UHFFFAOYSA-N
XLogP4.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate 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

2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602969
2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602966
3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride
CID 19602805
2-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
CID 90939048
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
2-hydroxy-N-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]acetamide
CID 71220306
4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68813544
1-(4-chlorophenyl)-4-(piperidin-4-ylmethyl)piperazine;dihydrochloride
CID 119932561
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119843563
[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 3042350
methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981420
methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride
CID 19602885

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate (CID 19602703) is methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate is COC(=O)C(Cc1ccc(Cl)cc1)Oc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate?
The InChIKey is XXCWDLFIDIHPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O3/c1-33-27(32)26(20-22-2-4-23(28)5-3-22)34-25-8-6-24(7-9-25)31-18-16-30(17-19-31)15-12-21-10-13-29-14-11-21/h2-9,21,26,29H,10-20H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate?
methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate has a molecular weight of 486.06 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate is sourced from PubChem (CID 19602703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).