6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one

C20H27N3O4 — CID 110800158

IUPAC6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCCCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)N(C)C(=O)C(C)O3)CC1
InChIInChI=1S/C20H27N3O4/c1-4-5-18(24)22-8-10-23(11-9-22)19(25)13-15-6-7-17-16(12-15)21(3)20(26)14(2)27-17/h6-7,12,14H,4-5,8-11,13H2,1-3H3
InChIKeyIFLKNZDZKFGULN-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.44
Rot. Bonds4

About 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one

6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 110800158) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID110800158
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCCCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)N(C)C(=O)C(C)O3)CC1
InChIInChI=1S/C20H27N3O4/c1-4-5-18(24)22-8-10-23(11-9-22)19(25)13-15-6-7-17-16(12-15)21(3)20(26)14(2)27-17/h6-7,12,14H,4-5,8-11,13H2,1-3H3
InChIKeyIFLKNZDZKFGULN-UHFFFAOYSA-N
XLogP1.44
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 131895985
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]acetamide
CID 110783694
4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 110770394
4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 110805909
2-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110770696
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid
CID 82501420
6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 110817095
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-thiophen-2-ylacetamide
CID 110783721
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
CID 84568566
2,4-dimethyl-6-[(propan-2-ylamino)methyl]-1,4-benzoxazin-3-one
CID 82480298
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one (CID 110800158) is 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one is CCCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)N(C)C(=O)C(C)O3)CC1.
What is the InChIKey of 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is IFLKNZDZKFGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-4-5-18(24)22-8-10-23(11-9-22)19(25)13-15-6-7-17-16(12-15)21(3)20(26)14(2)27-17/h6-7,12,14H,4-5,8-11,13H2,1-3H3.
What are the key properties of 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 373.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 110800158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).