N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C20H28N2O4 — CID 3243870

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O4/c1-13(2)18(22-19(23)14-6-4-3-5-7-14)20(24)21-15-8-9-16-17(12-15)26-11-10-25-16/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQHYVSSLLONFIFE-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.12
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 3243870) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID3243870
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O4/c1-13(2)18(22-19(23)14-6-4-3-5-7-14)20(24)21-15-8-9-16-17(12-15)26-11-10-25-16/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQHYVSSLLONFIFE-UHFFFAOYSA-N
XLogP3.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 3243870) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is QHYVSSLLONFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(2)18(22-19(23)14-6-4-3-5-7-14)20(24)21-15-8-9-16-17(12-15)26-11-10-25-16/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 360.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3243870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).