6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C19H25N3O4 — CID 110801782

IUPAC6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C19H25N3O4/c1-3-13(4-2)18(24)21-7-9-22(10-8-21)19(25)14-5-6-16-15(11-14)20-17(23)12-26-16/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,23)
InChIKeyPIRMXEQZGZTNLO-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.74
Rot. Bonds4

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

6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 110801782) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID110801782
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C19H25N3O4/c1-3-13(4-2)18(24)21-7-9-22(10-8-21)19(25)14-5-6-16-15(11-14)20-17(23)12-26-16/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,23)
InChIKeyPIRMXEQZGZTNLO-UHFFFAOYSA-N
XLogP1.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082
6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110809923
N-cyclopropyl-2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperazin-1-yl]propanamide
CID 55490182
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55447637
6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 150432761

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 110801782) is 6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is CCC(CC)C(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PIRMXEQZGZTNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-13(4-2)18(24)21-7-9-22(10-8-21)19(25)14-5-6-16-15(11-14)20-17(23)12-26-16/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,23).
What are the key properties of 6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 359.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110801782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).