1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea

C19H21N3O3 — CID 22550208

IUPAC1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESO=C(NCCC1=CCCCC1)Nc1noc2c1COc1ccccc1-2
InChIInChI=1S/C19H21N3O3/c23-19(20-11-10-13-6-2-1-3-7-13)21-18-15-12-24-16-9-5-4-8-14(16)17(15)25-22-18/h4-6,8-9H,1-3,7,10-12H2,(H2,20,21,22,23)
InChIKeyWKHMRCXMTOVQPX-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.25
Rot. Bonds4

About 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea

1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea (PubChem CID 22550208) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
PubChem CID22550208
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESO=C(NCCC1=CCCCC1)Nc1noc2c1COc1ccccc1-2
InChIInChI=1S/C19H21N3O3/c23-19(20-11-10-13-6-2-1-3-7-13)21-18-15-12-24-16-9-5-4-8-14(16)17(15)25-22-18/h4-6,8-9H,1-3,7,10-12H2,(H2,20,21,22,23)
InChIKeyWKHMRCXMTOVQPX-UHFFFAOYSA-N
XLogP4.25
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
The IUPAC name of 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea (CID 22550208) is 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea.
What is the SMILES notation for 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
The canonical SMILES for 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea is O=C(NCCC1=CCCCC1)Nc1noc2c1COc1ccccc1-2.
What is the InChIKey of 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
The InChIKey is WKHMRCXMTOVQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(20-11-10-13-6-2-1-3-7-13)21-18-15-12-24-16-9-5-4-8-14(16)17(15)25-22-18/h4-6,8-9H,1-3,7,10-12H2,(H2,20,21,22,23).
What are the key properties of 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea has a molecular weight of 339.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea is sourced from PubChem (CID 22550208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).