ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate

C20H29NO4 — CID 102563421

IUPACethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(CNc2ccccc2OC2CCOC2)C1
InChIInChI=1S/C20H29NO4/c1-2-24-20(22)16-7-5-6-15(12-16)13-21-18-8-3-4-9-19(18)25-17-10-11-23-14-17/h3-4,8-9,15-17,21H,2,5-7,10-14H2,1H3
InChIKeyJHCWDBUFZMMZRW-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.64
Rot. Bonds7

About ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate

ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate (PubChem CID 102563421) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate
PubChem CID102563421
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(CNc2ccccc2OC2CCOC2)C1
InChIInChI=1S/C20H29NO4/c1-2-24-20(22)16-7-5-6-15(12-16)13-21-18-8-3-4-9-19(18)25-17-10-11-23-14-17/h3-4,8-9,15-17,21H,2,5-7,10-14H2,1H3
InChIKeyJHCWDBUFZMMZRW-UHFFFAOYSA-N
XLogP3.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate (CID 102563421) is ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(CNc2ccccc2OC2CCOC2)C1.
What is the InChIKey of ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate?
The InChIKey is JHCWDBUFZMMZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-2-24-20(22)16-7-5-6-15(12-16)13-21-18-8-3-4-9-19(18)25-17-10-11-23-14-17/h3-4,8-9,15-17,21H,2,5-7,10-14H2,1H3.
What are the key properties of ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate?
ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(oxolan-3-yloxy)anilino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 102563421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).