N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide

C22H28N2O4 — CID 51166811

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC1COc2ccccc2O1
InChIInChI=1S/C22H28N2O4/c25-20(23-11-17-13-27-18-3-1-2-4-19(18)28-17)12-24-21(26)22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,14-17H,5-13H2,(H,23,25)(H,24,26)
InChIKeyWUDABJSJIJMCAY-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.28
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 51166811) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
PubChem CID51166811
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC1COc2ccccc2O1
InChIInChI=1S/C22H28N2O4/c25-20(23-11-17-13-27-18-3-1-2-4-19(18)28-17)12-24-21(26)22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,14-17H,5-13H2,(H,23,25)(H,24,26)
InChIKeyWUDABJSJIJMCAY-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
CID 7758617
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691
(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98389843
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 40972437
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758631

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide (CID 51166811) is N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC1COc2ccccc2O1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is WUDABJSJIJMCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-20(23-11-17-13-27-18-3-1-2-4-19(18)28-17)12-24-21(26)22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,14-17H,5-13H2,(H,23,25)(H,24,26).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 51166811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).