2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C21H26BrNO3 — CID 7758631

IUPAC2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H26BrNO3/c22-21-8-14-5-15(9-21)7-20(6-14,13-21)10-19(24)23-11-16-12-25-17-3-1-2-4-18(17)26-16/h1-4,14-16H,5-13H2,(H,23,24)/t14-,15+,16-,20?,21?/m1/s1
InChIKeyNNMDLRNFMNCUJW-TVZLTPBZSA-N
MW420.35 g/mol
LogP4.07
Rot. Bonds4

About 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 7758631) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID7758631
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H26BrNO3/c22-21-8-14-5-15(9-21)7-20(6-14,13-21)10-19(24)23-11-16-12-25-17-3-1-2-4-18(17)26-16/h1-4,14-16H,5-13H2,(H,23,24)/t14-,15+,16-,20?,21?/m1/s1
InChIKeyNNMDLRNFMNCUJW-TVZLTPBZSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758629
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 51166811
(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
CID 7758617
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
2-(1-aminocyclopentyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 64679625
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 7758631) is 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is NNMDLRNFMNCUJW-TVZLTPBZSA-N. The full InChI is InChI=1S/C21H26BrNO3/c22-21-8-14-5-15(9-21)7-20(6-14,13-21)10-19(24)23-11-16-12-25-17-3-1-2-4-18(17)26-16/h1-4,14-16H,5-13H2,(H,23,24)/t14-,15+,16-,20?,21?/m1/s1.
What are the key properties of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 420.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 7758631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).