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

C16H21N3O3 — CID 78893386

IUPAC1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESO=C1COc2cc(NC(=O)NCCC3CCCC3)ccc2N1
InChIInChI=1S/C16H21N3O3/c20-15-10-22-14-9-12(5-6-13(14)19-15)18-16(21)17-8-7-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10H2,(H,19,20)(H2,17,18,21)
InChIKeyPVGQXVOVZSTNPO-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.72
Rot. Bonds4

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

1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (PubChem CID 78893386) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
PubChem CID78893386
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESO=C1COc2cc(NC(=O)NCCC3CCCC3)ccc2N1
InChIInChI=1S/C16H21N3O3/c20-15-10-22-14-9-12(5-6-13(14)19-15)18-16(21)17-8-7-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10H2,(H,19,20)(H2,17,18,21)
InChIKeyPVGQXVOVZSTNPO-UHFFFAOYSA-N
XLogP2.72
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 78893392
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893272
N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-2-carboxamide
CID 119279066
4-cyclohexyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 29357799
1-cyclopentyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrole-2-carboxamide
CID 75448652
N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide;hydrochloride
CID 119279070
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893346
1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea
CID 78877830
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
CID 154754509
(1R)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 125145379

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (CID 78893386) is 1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is O=C1COc2cc(NC(=O)NCCC3CCCC3)ccc2N1.
What is the InChIKey of 1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The InChIKey is PVGQXVOVZSTNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-15-10-22-14-9-12(5-6-13(14)19-15)18-16(21)17-8-7-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea has a molecular weight of 303.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 78893386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).