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

C14H20N2O2 — CID 96663294

IUPAC6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCCNCCCc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-3-15-8-4-5-11-6-7-13-12(9-11)16(2)14(17)10-18-13/h6-7,9,15H,3-5,8,10H2,1-2H3
InChIKeyATEPETRSSJSYKA-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.58
Rot. Bonds5

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

6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 96663294) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID96663294
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCCNCCCc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-3-15-8-4-5-11-6-7-13-12(9-11)16(2)14(17)10-18-13/h6-7,9,15H,3-5,8,10H2,1-2H3
InChIKeyATEPETRSSJSYKA-UHFFFAOYSA-N
XLogP1.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115193948
4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
CID 115231717
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]cyclopropanecarboxamide
CID 110789970
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]ethanesulfonamide
CID 110783601
4-methyl-6-[2-(methylamino)butyl]-1,4-benzoxazin-3-one
CID 82254613
4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
CID 115235687
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746

Frequently Asked Questions

What is the IUPAC name of 6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one (CID 96663294) is 6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one is CCNCCCc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is ATEPETRSSJSYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-15-8-4-5-11-6-7-13-12(9-11)16(2)14(17)10-18-13/h6-7,9,15H,3-5,8,10H2,1-2H3.
What are the key properties of 6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one?
6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 96663294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).