3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide

C18H17BrN2O2 — CID 9428747

IUPAC3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCc1nc2ccccc2o1
InChIInChI=1S/C18H17BrN2O2/c1-21(12-13-6-8-14(19)9-7-13)18(22)11-10-17-20-15-4-2-3-5-16(15)23-17/h2-9H,10-12H2,1H3
InChIKeyBRNRFDHGYLLVDI-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.18
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide

3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide (PubChem CID 9428747) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide
PubChem CID9428747
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCc1nc2ccccc2o1
InChIInChI=1S/C18H17BrN2O2/c1-21(12-13-6-8-14(19)9-7-13)18(22)11-10-17-20-15-4-2-3-5-16(15)23-17/h2-9H,10-12H2,1H3
InChIKeyBRNRFDHGYLLVDI-UHFFFAOYSA-N
XLogP4.18
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid
CID 119172919
N-[3-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]propyl]-N-methylpentanamide
CID 166370199
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
N-[(4-bromophenyl)methyl]-N-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55663153
N-(2-aminoethyl)-3-(1,3-benzoxazol-2-yl)-N-(2-phenylethyl)propanamide;dihydrochloride
CID 120886931
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
N-[(4-ethylphenyl)methyl]-N-methyl-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 134011097
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 112792574

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide (CID 9428747) is 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide is CN(Cc1ccc(Br)cc1)C(=O)CCc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide?
The InChIKey is BRNRFDHGYLLVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-21(12-13-6-8-14(19)9-7-13)18(22)11-10-17-20-15-4-2-3-5-16(15)23-17/h2-9H,10-12H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide?
3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide has a molecular weight of 373.25 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 9428747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).