3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide

C25H24N4O4 — CID 166217728

IUPAC3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CN(CC(=O)Nc2ccc3c(c2)NC(=O)CO3)Cc2ccccc2)c1
InChIInChI=1S/C25H24N4O4/c26-25(32)19-8-4-7-18(11-19)14-29(13-17-5-2-1-3-6-17)15-23(30)27-20-9-10-22-21(12-20)28-24(31)16-33-22/h1-12H,13-16H2,(H2,26,32)(H,27,30)(H,28,31)
InChIKeyOJUKDUZUDWBZSC-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.76
Rot. Bonds8

About 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide

3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide (PubChem CID 166217728) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide
PubChem CID166217728
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CN(CC(=O)Nc2ccc3c(c2)NC(=O)CO3)Cc2ccccc2)c1
InChIInChI=1S/C25H24N4O4/c26-25(32)19-8-4-7-18(11-19)14-29(13-17-5-2-1-3-6-17)15-23(30)27-20-9-10-22-21(12-20)28-24(31)16-33-22/h1-12H,13-16H2,(H2,26,32)(H,27,30)(H,28,31)
InChIKeyOJUKDUZUDWBZSC-UHFFFAOYSA-N
XLogP2.76
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide with MolForge

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Related Compounds

4-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]benzamide
CID 110770344
2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770297
N-(3-acetylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770345
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 51153500
2-(4-hydroxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 78838052
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
3-hydroxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 145472125
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 51175989
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
2-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110205820

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide?
The IUPAC name of 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide (CID 166217728) is 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide is NC(=O)c1cccc(CN(CC(=O)Nc2ccc3c(c2)NC(=O)CO3)Cc2ccccc2)c1.
What is the InChIKey of 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide?
The InChIKey is OJUKDUZUDWBZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-25(32)19-8-4-7-18(11-19)14-29(13-17-5-2-1-3-6-17)15-23(30)27-20-9-10-22-21(12-20)28-24(31)16-33-22/h1-12H,13-16H2,(H2,26,32)(H,27,30)(H,28,31).
What are the key properties of 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide?
3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide has a molecular weight of 444.49 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]amino]methyl]benzamide is sourced from PubChem (CID 166217728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).