N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide

C14H18BrNO3 — CID 105060151

IUPACN-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide
SMILESCC(CBr)(NC(=O)C1COCCO1)c1ccccc1
InChIInChI=1S/C14H18BrNO3/c1-14(10-15,11-5-3-2-4-6-11)16-13(17)12-9-18-7-8-19-12/h2-6,12H,7-10H2,1H3,(H,16,17)
InChIKeyNSKSWFGKFVVHFX-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.83
Rot. Bonds4

About N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide

N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide (PubChem CID 105060151) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide
PubChem CID105060151
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide
SMILESCC(CBr)(NC(=O)C1COCCO1)c1ccccc1
InChIInChI=1S/C14H18BrNO3/c1-14(10-15,11-5-3-2-4-6-11)16-13(17)12-9-18-7-8-19-12/h2-6,12H,7-10H2,1H3,(H,16,17)
InChIKeyNSKSWFGKFVVHFX-UHFFFAOYSA-N
XLogP1.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 75461042
(2S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-2-(2-methoxyethoxy)propanamide
CID 97083128
N-[1-(4-fluorophenyl)cyclopentyl]-1,4-dioxane-2-carboxamide
CID 48527980
N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]-1,4-dioxane-2-carboxamide
CID 71998914
N-[4-(2,4-difluorophenyl)oxan-4-yl]-2-(2-methoxyethoxy)propanamide
CID 75392618
(2R)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-2-(2-methoxyethoxy)propanamide
CID 97083129
(2S)-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]-1,4-dioxane-2-carboxamide
CID 97573673
(2R)-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]-1,4-dioxane-2-carboxamide
CID 97573674
N-(1-bromo-2-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103212849
N-(1-bromo-2-phenylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212850
N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103212851
N-[1-(2,6-difluorophenyl)cyclopentyl]-1,4-dioxane-2-carboxamide
CID 127266803

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide (CID 105060151) is N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide is CC(CBr)(NC(=O)C1COCCO1)c1ccccc1.
What is the InChIKey of N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is NSKSWFGKFVVHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(10-15,11-5-3-2-4-6-11)16-13(17)12-9-18-7-8-19-12/h2-6,12H,7-10H2,1H3,(H,16,17).
What are the key properties of N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide?
N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 328.21 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 105060151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).