2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide

C26H25BrN2O3 — CID 17092504

IUPAC2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)oc2cc1C
InChIInChI=1S/C26H25BrN2O3/c1-15-6-7-18(24-28-22-12-16(2)17(3)13-23(22)31-24)14-21(15)29-25(30)26(4,5)32-20-10-8-19(27)9-11-20/h6-14H,1-5H3,(H,29,30)
InChIKeyWFYNMGGNROJRTO-UHFFFAOYSA-N
MW493.40 g/mol
LogP6.98
Rot. Bonds5

About 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide

2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide (PubChem CID 17092504) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
PubChem CID17092504
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC Name2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)oc2cc1C
InChIInChI=1S/C26H25BrN2O3/c1-15-6-7-18(24-28-22-12-16(2)17(3)13-23(22)31-24)14-21(15)29-25(30)26(4,5)32-20-10-8-19(27)9-11-20/h6-14H,1-5H3,(H,29,30)
InChIKeyWFYNMGGNROJRTO-UHFFFAOYSA-N
XLogP6.98
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 30307951
2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide
CID 17163578
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methyl-2-phenoxypropanamide
CID 30307943
2-(4-bromophenoxy)-2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17313544
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
CID 17092466
4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide
CID 3322598
2-(4-tert-butylphenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 17274732
2-(4-bromophenoxy)-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 17098762
2-(4-bromophenoxy)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17274584
3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 17092399
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 91683703
2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17163406

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide (CID 17092504) is 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide is Cc1cc2nc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)oc2cc1C.
What is the InChIKey of 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide?
The InChIKey is WFYNMGGNROJRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-15-6-7-18(24-28-22-12-16(2)17(3)13-23(22)31-24)14-21(15)29-25(30)26(4,5)32-20-10-8-19(27)9-11-20/h6-14H,1-5H3,(H,29,30).
What are the key properties of 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide?
2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide has a molecular weight of 493.40 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 17092504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).