3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide

C21H26N4O5 — CID 51599027

IUPAC3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
SMILESCN1C(=O)COc2ccc(NC(=O)CC[C@@H]3NC(=O)N(C4CCCCC4)C3=O)cc21
InChIInChI=1S/C21H26N4O5/c1-24-16-11-13(7-9-17(16)30-12-19(24)27)22-18(26)10-8-15-20(28)25(21(29)23-15)14-5-3-2-4-6-14/h7,9,11,14-15H,2-6,8,10,12H2,1H3,(H,22,26)(H,23,29)/t15-/m0/s1
InChIKeyAJIUZGBSDLSLMR-HNNXBMFYSA-N
MW414.46 g/mol
LogP2.01
Rot. Bonds5

About 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide

3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide (PubChem CID 51599027) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
PubChem CID51599027
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
SMILESCN1C(=O)COc2ccc(NC(=O)CC[C@@H]3NC(=O)N(C4CCCCC4)C3=O)cc21
InChIInChI=1S/C21H26N4O5/c1-24-16-11-13(7-9-17(16)30-12-19(24)27)22-18(26)10-8-15-20(28)25(21(29)23-15)14-5-3-2-4-6-14/h7,9,11,14-15H,2-6,8,10,12H2,1H3,(H,22,26)(H,23,29)/t15-/m0/s1
InChIKeyAJIUZGBSDLSLMR-HNNXBMFYSA-N
XLogP2.01
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 118765117
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434
2-(5-azaspiro[3.5]nonan-8-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 166295428
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119781418
(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 136585527
3-(2-methoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 110778123
2-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
CID 143615273
2-(3-chlorophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778138

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide?
The IUPAC name of 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide (CID 51599027) is 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide?
The canonical SMILES for 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide is CN1C(=O)COc2ccc(NC(=O)CC[C@@H]3NC(=O)N(C4CCCCC4)C3=O)cc21.
What is the InChIKey of 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide?
The InChIKey is AJIUZGBSDLSLMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-24-16-11-13(7-9-17(16)30-12-19(24)27)22-18(26)10-8-15-20(28)25(21(29)23-15)14-5-3-2-4-6-14/h7,9,11,14-15H,2-6,8,10,12H2,1H3,(H,22,26)(H,23,29)/t15-/m0/s1.
What are the key properties of 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide?
3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide has a molecular weight of 414.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 51599027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).