6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one

C20H26N2O4 — CID 28816416

IUPAC6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2
InChIInChI=1S/C20H26N2O4/c1-4-7-16(23)14-8-9-17-15(12-14)22(19(25)20(2,3)26-17)13-18(24)21-10-5-6-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeySFQDQHSEUJVYLR-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.80
Rot. Bonds5

About 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one

6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one (PubChem CID 28816416) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
PubChem CID28816416
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2
InChIInChI=1S/C20H26N2O4/c1-4-7-16(23)14-8-9-17-15(12-14)22(19(25)20(2,3)26-17)13-18(24)21-10-5-6-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeySFQDQHSEUJVYLR-UHFFFAOYSA-N
XLogP2.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1450861
ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 28816383
N-cyclopropyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
CID 3223005
2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide
CID 28816413
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
CID 84568566
4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 1450828
2-[2,2-dimethyl-3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450842
N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222966
2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450820
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
7-amino-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28815945

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one (CID 28816416) is 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one is CCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2.
What is the InChIKey of 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The InChIKey is SFQDQHSEUJVYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-7-16(23)14-8-9-17-15(12-14)22(19(25)20(2,3)26-17)13-18(24)21-10-5-6-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3.
What are the key properties of 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one has a molecular weight of 358.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28816416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).