N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide

C18H17BrN2O2 — CID 29244185

IUPACN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C18H17BrN2O2/c1-18(2,3)17(22)20-13-7-8-15-14(10-13)21-16(23-15)11-5-4-6-12(19)9-11/h4-10H,1-3H3,(H,20,22)
InChIKeyHZIABFIDXXJEAK-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.24
Rot. Bonds2

About N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide

N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide (PubChem CID 29244185) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
PubChem CID29244185
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC NameN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C18H17BrN2O2/c1-18(2,3)17(22)20-13-7-8-15-14(10-13)21-16(23-15)11-5-4-6-12(19)9-11/h4-10H,1-3H3,(H,20,22)
InChIKeyHZIABFIDXXJEAK-UHFFFAOYSA-N
XLogP5.24
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
CID 1348510
2,2-dimethyl-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)propanamide
CID 17101730
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 17101697
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-(4-tert-butylphenoxy)acetamide
CID 21211486
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159
2-(4-bromophenoxy)-2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17313544
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 17099835
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 9203602
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5120026

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide (CID 29244185) is N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1.
What is the InChIKey of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide?
The InChIKey is HZIABFIDXXJEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-18(2,3)17(22)20-13-7-8-15-14(10-13)21-16(23-15)11-5-4-6-12(19)9-11/h4-10H,1-3H3,(H,20,22).
What are the key properties of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide?
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide has a molecular weight of 373.25 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 29244185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).