3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

C23H28Cl2N2O2 — CID 142844653

IUPAC3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCC1CCN(CCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C23H28Cl2N2O2/c1-17-10-13-27(14-11-17)12-5-15-29-22(28)16-18-6-2-3-9-21(18)26-23-19(24)7-4-8-20(23)25/h2-4,6-9,17,26H,5,10-16H2,1H3
InChIKeyCCHDIJBXTRFOOV-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.94
Rot. Bonds8

About 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 142844653) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
PubChem CID142844653
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCC1CCN(CCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C23H28Cl2N2O2/c1-17-10-13-27(14-11-17)12-5-15-29-22(28)16-18-6-2-3-9-21(18)26-23-19(24)7-4-8-20(23)25/h2-4,6-9,17,26H,5,10-16H2,1H3
InChIKeyCCHDIJBXTRFOOV-UHFFFAOYSA-N
XLogP5.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
2-butoxyethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 159842705
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
2-(2-aminoethoxy)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;hydrochloride
CID 25230838
(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate
CID 170335307
CID 174078245
CID 174078245
[dibutyl(chloro)stannyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 16686790
2-[2-(2,6-dichloroanilino)phenyl]-1-piperidin-1-ylethanone
CID 12884237
4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
CID 54552453
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide
CID 158388080

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The IUPAC name of 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 142844653) is 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is CC1CCN(CCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The InChIKey is CCHDIJBXTRFOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-17-10-13-27(14-11-17)12-5-15-29-22(28)16-18-6-2-3-9-21(18)26-23-19(24)7-4-8-20(23)25/h2-4,6-9,17,26H,5,10-16H2,1H3.
What are the key properties of 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 435.40 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 142844653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).