6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one

C15H18N4O2 — CID 61323673

IUPAC6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCCn1ccnc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H18N4O2/c1-11(17-5-7-19-6-4-16-10-19)12-2-3-14-13(8-12)18-15(20)9-21-14/h2-4,6,8,10-11,17H,5,7,9H2,1H3,(H,18,20)
InChIKeyJHWOMGUSGLGABF-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.56
Rot. Bonds5

About 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one

6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61323673) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID61323673
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCCn1ccnc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H18N4O2/c1-11(17-5-7-19-6-4-16-10-19)12-2-3-14-13(8-12)18-15(20)9-21-14/h2-4,6,8,10-11,17H,5,7,9H2,1H3,(H,18,20)
InChIKeyJHWOMGUSGLGABF-UHFFFAOYSA-N
XLogP1.56
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 61004323
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
1-(3,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61324694
6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34541568
6-[1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51078445
6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61475042
6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43207367
6-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104759503

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one (CID 61323673) is 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one is CC(NCCn1ccnc1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JHWOMGUSGLGABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-11(17-5-7-19-6-4-16-10-19)12-2-3-14-13(8-12)18-15(20)9-21-14/h2-4,6,8,10-11,17H,5,7,9H2,1H3,(H,18,20).
What are the key properties of 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 286.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61323673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).