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

C19H25NO5 — CID 4782823

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)NCC1CCCCC1
InChIInChI=1S/C19H25NO5/c1-13(18(21)20-12-14-5-3-2-4-6-14)25-19(22)15-7-8-16-17(11-15)24-10-9-23-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,20,21)
InChIKeyAVNCFXMTGOUWPL-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.70
Rot. Bonds5

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

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 4782823) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID4782823
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)NCC1CCCCC1
InChIInChI=1S/C19H25NO5/c1-13(18(21)20-12-14-5-3-2-4-6-14)25-19(22)15-7-8-16-17(11-15)24-10-9-23-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,20,21)
InChIKeyAVNCFXMTGOUWPL-UHFFFAOYSA-N
XLogP2.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 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 [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 4782823) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)NCC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is AVNCFXMTGOUWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13(18(21)20-12-14-5-3-2-4-6-14)25-19(22)15-7-8-16-17(11-15)24-10-9-23-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,20,21).
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 4782823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).