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

C18H23NO5 — CID 2370376

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)C1CCCCC1
InChIInChI=1S/C18H23NO5/c1-19(14-5-3-2-4-6-14)17(20)12-24-18(21)13-7-8-15-16(11-13)23-10-9-22-15/h7-8,11,14H,2-6,9-10,12H2,1H3
InChIKeyKGDNDFVRPSCRML-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.41
Rot. Bonds4

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

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2370376) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2370376
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)C1CCCCC1
InChIInChI=1S/C18H23NO5/c1-19(14-5-3-2-4-6-14)17(20)12-24-18(21)13-7-8-15-16(11-13)23-10-9-22-15/h7-8,11,14H,2-6,9-10,12H2,1H3
InChIKeyKGDNDFVRPSCRML-UHFFFAOYSA-N
XLogP2.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2370376) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is KGDNDFVRPSCRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-19(14-5-3-2-4-6-14)17(20)12-24-18(21)13-7-8-15-16(11-13)23-10-9-22-15/h7-8,11,14H,2-6,9-10,12H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2370376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).