N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide

C14H17BrN2O2 — CID 91442947

IUPACN-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide
SMILESCN(CC1C=C(Br)NO1)C(=O)CCc1ccccc1
InChIInChI=1S/C14H17BrN2O2/c1-17(10-12-9-13(15)16-19-12)14(18)8-7-11-5-3-2-4-6-11/h2-6,9,12,16H,7-8,10H2,1H3
InChIKeyDDTKMMYOXCIZEA-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.22
Rot. Bonds5

About N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide

N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide (PubChem CID 91442947) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide
PubChem CID91442947
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC NameN-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide
SMILESCN(CC1C=C(Br)NO1)C(=O)CCc1ccccc1
InChIInChI=1S/C14H17BrN2O2/c1-17(10-12-9-13(15)16-19-12)14(18)8-7-11-5-3-2-4-6-11/h2-6,9,12,16H,7-8,10H2,1H3
InChIKeyDDTKMMYOXCIZEA-UHFFFAOYSA-N
XLogP2.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 56994426
(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 57046668
N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 90931066
2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide
CID 91340396
1-(3-Bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one
CID 123524507
(2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 123775041
N-ethyl-2-phenyl-N-(1,2,3,6-tetrahydropyridin-3-yloxy)acetamide
CID 156544294
N-(2-aminooxyethyl)-3-phenylpropanamide
CID 39242046
N-(2-hydroxypropyl)-N-methyl-4-phenylbutanamide
CID 55061059
N-(2-hydroxypropyl)-N-methyl-3-phenylpropanamide
CID 62335120
N-(2-oxo-2-pyrrolidin-1-ylethoxy)-4-phenylbutanamide
CID 72017291
1-(3-Aminooxypyrrolidin-1-yl)-2-phenylethanone
CID 84129493

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide (CID 91442947) is N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide is CN(CC1C=C(Br)NO1)C(=O)CCc1ccccc1.
What is the InChIKey of N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide?
The InChIKey is DDTKMMYOXCIZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-17(10-12-9-13(15)16-19-12)14(18)8-7-11-5-3-2-4-6-11/h2-6,9,12,16H,7-8,10H2,1H3.
What are the key properties of N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide?
N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide has a molecular weight of 325.21 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 91442947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).