2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide

C18H29BrN2O2 — CID 60558275

IUPAC2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide
SMILESCCCN(CC(=O)NC)C(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C18H29BrN2O2/c1-3-4-21(11-15(22)20-2)16(23)10-17-6-13-5-14(7-17)9-18(19,8-13)12-17/h13-14H,3-12H2,1-2H3,(H,20,22)
InChIKeyMWXUSQCNHDOLHG-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.10
Rot. Bonds6

About 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide

2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide (PubChem CID 60558275) has the molecular formula C18H29BrN2O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide
PubChem CID60558275
Molecular FormulaC18H29BrN2O2
Molecular Weight385.35 g/mol
Exact Mass384.14
IUPAC Name2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide
SMILESCCCN(CC(=O)NC)C(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C18H29BrN2O2/c1-3-4-21(11-15(22)20-2)16(23)10-17-6-13-5-14(7-17)9-18(19,8-13)12-17/h13-14H,3-12H2,1-2H3,(H,20,22)
InChIKeyMWXUSQCNHDOLHG-UHFFFAOYSA-N
XLogP3.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromoacetyl)-propylamino]-N-methylacetamide
CID 63680296
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119744167
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60581422
4-[[2-(methylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
CID 61041902
2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102603283
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 100818351
2-[3-[2-(dimethylamino)-2-oxoethyl]-1-adamantyl]-N,N-dimethylacetamide
CID 2882420
2-methyl-2-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-N-propylpropanamide
CID 62848178
methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
CID 6560086

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide (CID 60558275) is 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide is CCCN(CC(=O)NC)C(=O)CC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide?
The InChIKey is MWXUSQCNHDOLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O2/c1-3-4-21(11-15(22)20-2)16(23)10-17-6-13-5-14(7-17)9-18(19,8-13)12-17/h13-14H,3-12H2,1-2H3,(H,20,22).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide?
2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide has a molecular weight of 385.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide is sourced from PubChem (CID 60558275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).