6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

C19H25N3O4 — CID 110801473

IUPAC6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)cc21
InChIInChI=1S/C19H25N3O4/c1-19(2,3)18(25)22-9-7-21(8-10-22)17(24)13-5-6-15-14(11-13)20(4)16(23)12-26-15/h5-6,11H,7-10,12H2,1-4H3
InChIKeyVCTVHMHZIXDKBV-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.37
Rot. Bonds1

About 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 110801473) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID110801473
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)cc21
InChIInChI=1S/C19H25N3O4/c1-19(2,3)18(25)22-9-7-21(8-10-22)17(24)13-5-6-15-14(11-13)20(4)16(23)12-26-15/h5-6,11H,7-10,12H2,1-4H3
InChIKeyVCTVHMHZIXDKBV-UHFFFAOYSA-N
XLogP1.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one
CID 110809924
4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143
6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 110807340
4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 121495598
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414
3-methyl-9-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 118784014
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
N-[[1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methyl]furan-3-carboxamide
CID 131908186

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (CID 110801473) is 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)cc21.
What is the InChIKey of 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is VCTVHMHZIXDKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2,3)18(25)22-9-7-21(8-10-22)17(24)13-5-6-15-14(11-13)20(4)16(23)12-26-15/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 359.43 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 110801473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).