7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one

C21H21N3O2 — CID 172505740

IUPAC7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C(Cc2ccc3c(c2)OCC(=O)N3)c2cnc[nH]2)c1C
InChIInChI=1S/C21H21N3O2/c1-13-4-3-5-16(14(13)2)17(19-10-22-12-23-19)8-15-6-7-18-20(9-15)26-11-21(25)24-18/h3-7,9-10,12,17H,8,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYYTDSXHIZPVVQV-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.73
Rot. Bonds4

About 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one

7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 172505740) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID172505740
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C(Cc2ccc3c(c2)OCC(=O)N3)c2cnc[nH]2)c1C
InChIInChI=1S/C21H21N3O2/c1-13-4-3-5-16(14(13)2)17(19-10-22-12-23-19)8-15-6-7-18-20(9-15)26-11-21(25)24-18/h3-7,9-10,12,17H,8,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYYTDSXHIZPVVQV-UHFFFAOYSA-N
XLogP3.73
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
CID 177218655
2-[[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]benzoyl]amino]acetic acid
CID 172505587
3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 177218581
5-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-yl)pyridine-2-carboxamide
CID 172505548
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738581
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075635
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
CID 169437868
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one (CID 172505740) is 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one is Cc1cccc(C(Cc2ccc3c(c2)OCC(=O)N3)c2cnc[nH]2)c1C.
What is the InChIKey of 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YYTDSXHIZPVVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-4-3-5-16(14(13)2)17(19-10-22-12-23-19)8-15-6-7-18-20(9-15)26-11-21(25)24-18/h3-7,9-10,12,17H,8,11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one?
7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 347.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 172505740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).