2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide

C22H28N2O4 — CID 35808688

IUPAC2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H28N2O4/c25-20(12-22-9-14-5-15(10-22)7-16(6-14)11-22)23-13-21(26)24-17-1-2-18-19(8-17)28-4-3-27-18/h1-2,8,14-16H,3-7,9-13H2,(H,23,25)(H,24,26)
InChIKeyCPHQAYYOHIKPEK-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.12
Rot. Bonds5

About 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide (PubChem CID 35808688) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
PubChem CID35808688
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H28N2O4/c25-20(12-22-9-14-5-15(10-22)7-16(6-14)11-22)23-13-21(26)24-17-1-2-18-19(8-17)28-4-3-27-18/h1-2,8,14-16H,3-7,9-13H2,(H,23,25)(H,24,26)
InChIKeyCPHQAYYOHIKPEK-UHFFFAOYSA-N
XLogP3.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide
CID 38404079
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18108028
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 110370533
3-acetamido-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]propanamide
CID 110606365
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 110615514
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514352
2-(cyclopropylmethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride
CID 119669227

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide (CID 35808688) is 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide?
The InChIKey is CPHQAYYOHIKPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-20(12-22-9-14-5-15(10-22)7-16(6-14)11-22)23-13-21(26)24-17-1-2-18-19(8-17)28-4-3-27-18/h1-2,8,14-16H,3-7,9-13H2,(H,23,25)(H,24,26).
What are the key properties of 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide has a molecular weight of 384.48 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 2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide is sourced from PubChem (CID 35808688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).