2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate

C20H29NO5 — CID 164933256

IUPAC2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate
SMILESCOCCOC(=O)C1CCCCC1C(=O)OCCN(C)c1ccccc1
InChIInChI=1S/C20H29NO5/c1-21(16-8-4-3-5-9-16)12-13-25-19(22)17-10-6-7-11-18(17)20(23)26-15-14-24-2/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3
InChIKeyXHYOMMFZIICAFU-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.66
Rot. Bonds9

About 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate

2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate (PubChem CID 164933256) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate
PubChem CID164933256
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate
SMILESCOCCOC(=O)C1CCCCC1C(=O)OCCN(C)c1ccccc1
InChIInChI=1S/C20H29NO5/c1-21(16-8-4-3-5-9-16)12-13-25-19(22)17-10-6-7-11-18(17)20(23)26-15-14-24-2/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3
InChIKeyXHYOMMFZIICAFU-UHFFFAOYSA-N
XLogP2.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate (CID 164933256) is 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate is COCCOC(=O)C1CCCCC1C(=O)OCCN(C)c1ccccc1.
What is the InChIKey of 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is XHYOMMFZIICAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-21(16-8-4-3-5-9-16)12-13-25-19(22)17-10-6-7-11-18(17)20(23)26-15-14-24-2/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3.
What are the key properties of 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate?
2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 363.45 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methoxyethyl) 1-O-[2-(N-methylanilino)ethyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 164933256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).