4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one

C14H18N2O3 — CID 115235687

IUPAC4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
SMILESCC(=O)CCNCc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H18N2O3/c1-10(17)5-6-15-8-11-3-4-13-12(7-11)16(2)14(18)9-19-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyNWDDHQKSCNTFGN-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.11
Rot. Bonds5

About 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one

4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one (PubChem CID 115235687) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
PubChem CID115235687
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
SMILESCC(=O)CCNCc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H18N2O3/c1-10(17)5-6-15-8-11-3-4-13-12(7-11)16(2)14(18)9-19-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyNWDDHQKSCNTFGN-UHFFFAOYSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
CID 115231717
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115193948
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]ethanesulfonamide
CID 110783601
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110770402
phenyl N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]carbamate
CID 110783576
6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
CID 96663294
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]cyclopropanecarboxamide
CID 110789970

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one (CID 115235687) is 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one is CC(=O)CCNCc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one?
The InChIKey is NWDDHQKSCNTFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(17)5-6-15-8-11-3-4-13-12(7-11)16(2)14(18)9-19-13/h3-4,7,15H,5-6,8-9H2,1-2H3.
What are the key properties of 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one?
4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one has a molecular weight of 262.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115235687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).