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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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).