[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H25NO5 — CID 3681011

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)C1C
InChIInChI=1S/C19H25NO5/c1-12-4-3-5-15(13(12)2)20-18(21)11-25-19(22)14-6-7-16-17(10-14)24-9-8-23-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,20,21)
InChIKeyCBVUNDUSXYTXEW-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.56
Rot. Bonds4

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 3681011) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID3681011
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)C1C
InChIInChI=1S/C19H25NO5/c1-12-4-3-5-15(13(12)2)20-18(21)11-25-19(22)14-6-7-16-17(10-14)24-9-8-23-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,20,21)
InChIKeyCBVUNDUSXYTXEW-UHFFFAOYSA-N
XLogP2.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 3681011) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CC1CCCC(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is CBVUNDUSXYTXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-4-3-5-15(13(12)2)20-18(21)11-25-19(22)14-6-7-16-17(10-14)24-9-8-23-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,20,21).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 3681011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).