4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one

C21H27N3O5 — CID 84568566

IUPAC4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(C(C)=O)CC1)C(=O)C(C)O2
InChIInChI=1S/C21H27N3O5/c1-4-5-18(26)16-6-7-19-17(12-16)24(21(28)14(2)29-19)13-20(27)23-10-8-22(9-11-23)15(3)25/h6-7,12,14H,4-5,8-11,13H2,1-3H3
InChIKeyVEDRKSJRKUUQPL-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.47
Rot. Bonds5

About 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one

4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one (PubChem CID 84568566) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
PubChem CID84568566
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(C(C)=O)CC1)C(=O)C(C)O2
InChIInChI=1S/C21H27N3O5/c1-4-5-18(26)16-6-7-19-17(12-16)24(21(28)14(2)29-19)13-20(27)23-10-8-22(9-11-23)15(3)25/h6-7,12,14H,4-5,8-11,13H2,1-3H3
InChIKeyVEDRKSJRKUUQPL-UHFFFAOYSA-N
XLogP1.47
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 84568525
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 84568575
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 84566444
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
CID 84568995
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-butyl-N-ethylacetamide
CID 84568543
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-bis(prop-2-enyl)acetamide
CID 84568556
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 84563052
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 84566414

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one (CID 84568566) is 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one is CCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(C(C)=O)CC1)C(=O)C(C)O2.
What is the InChIKey of 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is VEDRKSJRKUUQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-4-5-18(26)16-6-7-19-17(12-16)24(21(28)14(2)29-19)13-20(27)23-10-8-22(9-11-23)15(3)25/h6-7,12,14H,4-5,8-11,13H2,1-3H3.
What are the key properties of 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one?
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 401.46 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 84568566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).