1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

C19H21N3O3 — CID 78893280

IUPAC1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCC(C)C(NC(=O)Nc1ccc2c(c1)OCC(=O)N2)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-12(2)18(13-6-4-3-5-7-13)22-19(24)20-14-8-9-15-16(10-14)25-11-17(23)21-15/h3-10,12,18H,11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyVGEMJTXCKLPXRW-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.54
Rot. Bonds4

About 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (PubChem CID 78893280) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
PubChem CID78893280
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCC(C)C(NC(=O)Nc1ccc2c(c1)OCC(=O)N2)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-12(2)18(13-6-4-3-5-7-13)22-19(24)20-14-8-9-15-16(10-14)25-11-17(23)21-15/h3-10,12,18H,11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyVGEMJTXCKLPXRW-UHFFFAOYSA-N
XLogP3.54
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-methylphenyl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893226
1-[1-(1-benzofuran-2-yl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893273
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39968289
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
CID 154754509
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyridine-2-carboxamide
CID 56587899
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-indole-2-carboxamide
CID 59802843
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-propan-2-yloxybenzamide
CID 110493154
1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 86987409
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 95391684
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893272

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (CID 78893280) is 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is CC(C)C(NC(=O)Nc1ccc2c(c1)OCC(=O)N2)c1ccccc1.
What is the InChIKey of 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The InChIKey is VGEMJTXCKLPXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12(2)18(13-6-4-3-5-7-13)22-19(24)20-14-8-9-15-16(10-14)25-11-17(23)21-15/h3-10,12,18H,11H2,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea has a molecular weight of 339.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 78893280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).