2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea

C12H16N4O3 — CID 103075743

IUPAC2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
SMILESNC(=O)NCCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H16N4O3/c13-12(18)15-4-3-14-6-8-1-2-10-9(5-8)16-11(17)7-19-10/h1-2,5,14H,3-4,6-7H2,(H,16,17)(H3,13,15,18)
InChIKeyFVGHJOCWICAFKM-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.22
Rot. Bonds5

About 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea

2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea (PubChem CID 103075743) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea.

Molecular Properties

Compound Name2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
PubChem CID103075743
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
SMILESNC(=O)NCCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H16N4O3/c13-12(18)15-4-3-14-6-8-1-2-10-9(5-8)16-11(17)7-19-10/h1-2,5,14H,3-4,6-7H2,(H,16,17)(H3,13,15,18)
InChIKeyFVGHJOCWICAFKM-UHFFFAOYSA-N
XLogP-0.22
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[[3-(2-methoxyethoxy)propylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075356
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea?
The IUPAC name of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea (CID 103075743) is 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea.
What is the SMILES notation for 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea?
The canonical SMILES for 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea is NC(=O)NCCNCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea?
The InChIKey is FVGHJOCWICAFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c13-12(18)15-4-3-14-6-8-1-2-10-9(5-8)16-11(17)7-19-10/h1-2,5,14H,3-4,6-7H2,(H,16,17)(H3,13,15,18).
What are the key properties of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea?
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea has a molecular weight of 264.28 g/mol, XLogP of -0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea is sourced from PubChem (CID 103075743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).