N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C26H27N3O3 — CID 24661103

IUPACN-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCN(C)Cc1ccc(-c2ccccc2CNC(=O)CN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C26H27N3O3/c1-28(2)16-19-11-13-20(14-12-19)22-8-4-3-7-21(22)15-27-25(30)17-29-23-9-5-6-10-24(23)32-18-26(29)31/h3-14H,15-18H2,1-2H3,(H,27,30)
InChIKeyNHWGAZVOYKLLRK-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.46
Rot. Bonds7

About N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 24661103) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID24661103
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC NameN-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCN(C)Cc1ccc(-c2ccccc2CNC(=O)CN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C26H27N3O3/c1-28(2)16-19-11-13-20(14-12-19)22-8-4-3-7-21(22)15-27-25(30)17-29-23-9-5-6-10-24(23)32-18-26(29)31/h3-14H,15-18H2,1-2H3,(H,27,30)
InChIKeyNHWGAZVOYKLLRK-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 24661103) is N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is CN(C)Cc1ccc(-c2ccccc2CNC(=O)CN2C(=O)COc3ccccc32)cc1.
What is the InChIKey of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is NHWGAZVOYKLLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-28(2)16-19-11-13-20(14-12-19)22-8-4-3-7-21(22)15-27-25(30)17-29-23-9-5-6-10-24(23)32-18-26(29)31/h3-14H,15-18H2,1-2H3,(H,27,30).
What are the key properties of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 429.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 24661103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).