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

C18H23NO5 — CID 2580285

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCC1CCCCC1
InChIInChI=1S/C18H23NO5/c20-17(19-11-13-4-2-1-3-5-13)12-24-18(21)14-6-7-15-16(10-14)23-9-8-22-15/h6-7,10,13H,1-5,8-9,11-12H2,(H,19,20)
InChIKeyRJQUUWIEIJSJJZ-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.31
Rot. Bonds5

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

[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2580285) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2580285
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCC1CCCCC1
InChIInChI=1S/C18H23NO5/c20-17(19-11-13-4-2-1-3-5-13)12-24-18(21)14-6-7-15-16(10-14)23-9-8-22-15/h6-7,10,13H,1-5,8-9,11-12H2,(H,19,20)
InChIKeyRJQUUWIEIJSJJZ-UHFFFAOYSA-N
XLogP2.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
N-(cyclohexylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534220
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491201
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 3572443
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417533
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2355514
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483689
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 18268679

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2580285) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is RJQUUWIEIJSJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c20-17(19-11-13-4-2-1-3-5-13)12-24-18(21)14-6-7-15-16(10-14)23-9-8-22-15/h6-7,10,13H,1-5,8-9,11-12H2,(H,19,20).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2580285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).