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

C26H25BrN2O3 — CID 17163578

IUPAC2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCc1cc2nc(-c3ccc(CNC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)oc2cc1C
InChIInChI=1S/C26H25BrN2O3/c1-16-13-22-23(14-17(16)2)31-24(29-22)19-7-5-18(6-8-19)15-28-25(30)26(3,4)32-21-11-9-20(27)10-12-21/h5-14H,15H2,1-4H3,(H,28,30)
InChIKeyHBGQMVAZHGHXQX-UHFFFAOYSA-N
MW493.40 g/mol
LogP6.35
Rot. Bonds6

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

2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide (PubChem CID 17163578) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide
PubChem CID17163578
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC Name2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCc1cc2nc(-c3ccc(CNC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)oc2cc1C
InChIInChI=1S/C26H25BrN2O3/c1-16-13-22-23(14-17(16)2)31-24(29-22)19-7-5-18(6-8-19)15-28-25(30)26(3,4)32-21-11-9-20(27)10-12-21/h5-14H,15H2,1-4H3,(H,28,30)
InChIKeyHBGQMVAZHGHXQX-UHFFFAOYSA-N
XLogP6.35
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 17092504
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-4-(2-methylpropoxy)benzamide
CID 17163567
2-(4-bromophenoxy)-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 30307951
2-(4-bromophenoxy)-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 17098762
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-3-methoxybenzamide
CID 17163458
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-3-propan-2-yloxybenzamide
CID 17163482
2,5-dichloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]benzamide
CID 17163454
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 17163439
2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17163406
2-(4-bromophenoxy)-2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17313544
2-(4-bromophenoxy)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17274584
(E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide
CID 17163538

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide (CID 17163578) is 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide is Cc1cc2nc(-c3ccc(CNC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)oc2cc1C.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is HBGQMVAZHGHXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-16-13-22-23(14-17(16)2)31-24(29-22)19-7-5-18(6-8-19)15-28-25(30)26(3,4)32-21-11-9-20(27)10-12-21/h5-14H,15H2,1-4H3,(H,28,30).
What are the key properties of 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide?
2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 493.40 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 17163578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).