methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate

C14H19ClN2O3 — CID 117481301

IUPACmethyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(N2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-16-5-7-17(8-6-16)12-4-3-10(9-11(12)15)13(18)14(19)20-2/h3-4,9,13,18H,5-8H2,1-2H3
InChIKeyMOMBATGUKCUFFR-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.30
Rot. Bonds3

About methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate

methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate (PubChem CID 117481301) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate
PubChem CID117481301
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(N2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-16-5-7-17(8-6-16)12-4-3-10(9-11(12)15)13(18)14(19)20-2/h3-4,9,13,18H,5-8H2,1-2H3
InChIKeyMOMBATGUKCUFFR-UHFFFAOYSA-N
XLogP1.30
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate 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-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]acetate
CID 117415412
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
CID 117427299
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate
CID 117499401
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117460126
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 55131292
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641
methyl 2-hydroxy-2-(1-methyl-2-oxo-3H-indol-6-yl)acetate
CID 117341826
methyl 2-(5-chloro-2-piperidin-1-ylphenyl)-2-hydroxyacetate
CID 117456058
methyl 2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetate
CID 117494142
3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
CID 81146146

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate (CID 117481301) is methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate is COC(=O)C(O)c1ccc(N2CCN(C)CC2)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate?
The InChIKey is MOMBATGUKCUFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-16-5-7-17(8-6-16)12-4-3-10(9-11(12)15)13(18)14(19)20-2/h3-4,9,13,18H,5-8H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate?
methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate has a molecular weight of 298.77 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117481301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).