1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

C14H19N3O3 — CID 78893078

IUPAC1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCC(C)CCNC(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C14H19N3O3/c1-9(2)5-6-15-14(19)16-10-3-4-11-12(7-10)20-8-13(18)17-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySYGKCMXLVVYUCA-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.19
Rot. Bonds4

About 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (PubChem CID 78893078) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
PubChem CID78893078
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCC(C)CCNC(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C14H19N3O3/c1-9(2)5-6-15-14(19)16-10-3-4-11-12(7-10)20-8-13(18)17-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySYGKCMXLVVYUCA-UHFFFAOYSA-N
XLogP2.19
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893386
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893272
1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893346
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
CID 154754509
1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893280
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
2-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide;hydrochloride
CID 119279078
1-[1-(2-methylphenyl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893226
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-propan-2-yloxybenzamide
CID 110493154
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 78893392
1-[1-(1-benzofuran-2-yl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893273

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (CID 78893078) is 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is CC(C)CCNC(=O)Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The InChIKey is SYGKCMXLVVYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9(2)5-6-15-14(19)16-10-3-4-11-12(7-10)20-8-13(18)17-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea has a molecular weight of 277.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 78893078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).