4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid

C20H26N2O6 — CID 120672229

IUPAC4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H26N2O6/c1-2-22(19(24)13-3-5-14(6-4-13)20(25)26)12-18(23)21-15-7-8-16-17(11-15)28-10-9-27-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,21,23)(H,25,26)
InChIKeyOVGZDFKSFWFPGN-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.14
Rot. Bonds6

About 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672229) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672229
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H26N2O6/c1-2-22(19(24)13-3-5-14(6-4-13)20(25)26)12-18(23)21-15-7-8-16-17(11-15)28-10-9-27-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,21,23)(H,25,26)
InChIKeyOVGZDFKSFWFPGN-UHFFFAOYSA-N
XLogP2.14
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpyrrolidine-3-carboxamide
CID 119682060
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149490
2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8770907
2-(cyclopropylmethylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylacetamide;hydrochloride
CID 119682035
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 51292045
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide
CID 55429288
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
1-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylcyclopropane-1-carboxamide;hydrochloride
CID 119682005
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119179461

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672229) is 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is OVGZDFKSFWFPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-2-22(19(24)13-3-5-14(6-4-13)20(25)26)12-18(23)21-15-7-8-16-17(11-15)28-10-9-27-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).