N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide

C26H26N2O3 — CID 1496969

IUPACN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccc(C)c(C)c4)c3C)nc2c1
InChIInChI=1S/C26H26N2O3/c1-15-11-18(4)25-23(12-15)28-26(31-25)21-7-6-8-22(19(21)5)27-24(29)14-30-20-10-9-16(2)17(3)13-20/h6-13H,14H2,1-5H3,(H,27,29)
InChIKeyVJCGRWHALJBHDT-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.05
Rot. Bonds5

About N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 1496969) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID1496969
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC NameN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccc(C)c(C)c4)c3C)nc2c1
InChIInChI=1S/C26H26N2O3/c1-15-11-18(4)25-23(12-15)28-26(31-25)21-7-6-8-22(19(21)5)27-24(29)14-30-20-10-9-16(2)17(3)13-20/h6-13H,14H2,1-5H3,(H,27,29)
InChIKeyVJCGRWHALJBHDT-UHFFFAOYSA-N
XLogP6.05
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 2281645
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1496962
2-(4-chloro-3-methylphenoxy)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 1362838
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzamide
CID 2210002
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 1139375
N-(3-acetamido-2-methylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 134019332
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 23990283
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide
CID 2279444
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate
CID 21211925
2-(3,4-dimethylphenoxy)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 90626166
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1048152

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide (CID 1496969) is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide is Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccc(C)c(C)c4)c3C)nc2c1.
What is the InChIKey of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is VJCGRWHALJBHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-15-11-18(4)25-23(12-15)28-26(31-25)21-7-6-8-22(19(21)5)27-24(29)14-30-20-10-9-16(2)17(3)13-20/h6-13H,14H2,1-5H3,(H,27,29).
What are the key properties of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide?
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 414.51 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 1496969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).