2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide

C26H21N3O4 — CID 25095652

IUPAC2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)c2ccc(C#N)cc2)c1
InChIInChI=1S/C26H21N3O4/c1-16-4-3-5-19(12-16)14-26(32,20-8-6-18(15-27)7-9-20)25(31)28-21-10-11-22-23(13-21)17(2)29-33-24(22)30/h3-13,32H,14H2,1-2H3,(H,28,31)
InChIKeyJEDQJCWNOHFGLG-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.75
Rot. Bonds5

About 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide

2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide (PubChem CID 25095652) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide
PubChem CID25095652
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)c2ccc(C#N)cc2)c1
InChIInChI=1S/C26H21N3O4/c1-16-4-3-5-19(12-16)14-26(32,20-8-6-18(15-27)7-9-20)25(31)28-21-10-11-22-23(13-21)17(2)29-33-24(22)30/h3-13,32H,14H2,1-2H3,(H,28,31)
InChIKeyJEDQJCWNOHFGLG-UHFFFAOYSA-N
XLogP3.75
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(4-methylphenyl)-2-phenylacetamide
CID 71027221
2-hydroxy-4,4-dimethyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(4-methylphenyl)methyl]pentanamide
CID 25099242
2-amino-2-[4-(dimethylamino)phenyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-phenylpropanamide
CID 143706408
2-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 70010579
4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide
CID 23518460
N-(4-cyanophenyl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996859
2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 42628935
3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 11212571
(E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide
CID 173488436
4,6-dimethyl-2,3-benzoxazin-1-one
CID 23398138
2-[(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10457897
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide?
The IUPAC name of 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide (CID 25095652) is 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide?
The canonical SMILES for 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide is Cc1cccc(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)c2ccc(C#N)cc2)c1.
What is the InChIKey of 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide?
The InChIKey is JEDQJCWNOHFGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-16-4-3-5-19(12-16)14-26(32,20-8-6-18(15-27)7-9-20)25(31)28-21-10-11-22-23(13-21)17(2)29-33-24(22)30/h3-13,32H,14H2,1-2H3,(H,28,31).
What are the key properties of 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide?
2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide has a molecular weight of 439.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 25095652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).