[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate

C21H22Cl2N2O5 — CID 170335307

IUPAC[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate
SMILESCC1CN(C(=O)OCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CCO1
InChIInChI=1S/C21H22Cl2N2O5/c1-14-12-25(9-10-28-14)21(27)30-13-29-19(26)11-15-5-2-3-8-18(15)24-20-16(22)6-4-7-17(20)23/h2-8,14,24H,9-13H2,1H3
InChIKeyCQLSJDWCRKVEDC-UHFFFAOYSA-N
MW453.32 g/mol
LogP4.64
Rot. Bonds6

About [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate

[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate (PubChem CID 170335307) has the molecular formula C21H22Cl2N2O5 and a molecular weight of 453.32 g/mol. Its IUPAC name is [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate
PubChem CID170335307
Molecular FormulaC21H22Cl2N2O5
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Name[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate
SMILESCC1CN(C(=O)OCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CCO1
InChIInChI=1S/C21H22Cl2N2O5/c1-14-12-25(9-10-28-14)21(27)30-13-29-19(26)11-15-5-2-3-8-18(15)24-20-16(22)6-4-7-17(20)23/h2-8,14,24H,9-13H2,1H3
InChIKeyCQLSJDWCRKVEDC-UHFFFAOYSA-N
XLogP4.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
3-(4-methylpiperidin-1-yl)propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 142844653
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
2-[2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetyl]oxyacetic acid
CID 57369464
2-[2-(2,6-dichloroanilino)phenyl]-1-piperidin-1-ylethanone
CID 12884237
2-[2-(2-chlorophenoxy)anilino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 32904994
hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide
CID 158388080
N-[2-(2-chlorophenyl)ethyl]-2-[(2R)-2-methylmorpholin-4-yl]-2-oxoacetamide
CID 125141809
2-butoxyethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 159842705
(2-bromo-3-chlorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647316
2-(2-aminoethoxy)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;hydrochloride
CID 25230838

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate?
The IUPAC name of [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate (CID 170335307) is [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate.
What is the SMILES notation for [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate?
The canonical SMILES for [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate is CC1CN(C(=O)OCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CCO1.
What is the InChIKey of [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate?
The InChIKey is CQLSJDWCRKVEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5/c1-14-12-25(9-10-28-14)21(27)30-13-29-19(26)11-15-5-2-3-8-18(15)24-20-16(22)6-4-7-17(20)23/h2-8,14,24H,9-13H2,1H3.
What are the key properties of [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate?
[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate has a molecular weight of 453.32 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxymethyl 2-methylmorpholine-4-carboxylate is sourced from PubChem (CID 170335307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).