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

C26H31N3O4 — CID 84568525

IUPAC6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc(C)c3)CC1)C(=O)C(C)O2
InChIInChI=1S/C26H31N3O4/c1-4-6-23(30)20-9-10-24-22(16-20)29(26(32)19(3)33-24)17-25(31)28-13-11-27(12-14-28)21-8-5-7-18(2)15-21/h5,7-10,15-16,19H,4,6,11-14,17H2,1-3H3
InChIKeyJJLXBPYAFWRSLG-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.44
Rot. Bonds6

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

6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 84568525) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID84568525
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc(C)c3)CC1)C(=O)C(C)O2
InChIInChI=1S/C26H31N3O4/c1-4-6-23(30)20-9-10-24-22(16-20)29(26(32)19(3)33-24)17-25(31)28-13-11-27(12-14-28)21-8-5-7-18(2)15-21/h5,7-10,15-16,19H,4,6,11-14,17H2,1-3H3
InChIKeyJJLXBPYAFWRSLG-UHFFFAOYSA-N
XLogP3.44
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949
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-(2-ethyl-6-methylphenyl)acetamide
CID 84563052
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
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 84566414
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 84568525) is 6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is CCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc(C)c3)CC1)C(=O)C(C)O2.
What is the InChIKey of 6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is JJLXBPYAFWRSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-6-23(30)20-9-10-24-22(16-20)29(26(32)19(3)33-24)17-25(31)28-13-11-27(12-14-28)21-8-5-7-18(2)15-21/h5,7-10,15-16,19H,4,6,11-14,17H2,1-3H3.
What are the key properties of 6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 449.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 84568525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).