1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea

C17H21N3O2 — CID 893863

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)NCCC3=CCCCC3)ccc2o1
InChIInChI=1S/C17H21N3O2/c1-12-19-15-11-14(7-8-16(15)22-12)20-17(21)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,20,21)
InChIKeyUJLOYVUCXXQESM-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.15
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea

1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea (PubChem CID 893863) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea
PubChem CID893863
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)NCCC3=CCCCC3)ccc2o1
InChIInChI=1S/C17H21N3O2/c1-12-19-15-11-14(7-8-16(15)22-12)20-17(21)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,20,21)
InChIKeyUJLOYVUCXXQESM-UHFFFAOYSA-N
XLogP4.15
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea (CID 893863) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea is Cc1nc2cc(NC(=O)NCCC3=CCCCC3)ccc2o1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The InChIKey is UJLOYVUCXXQESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-19-15-11-14(7-8-16(15)22-12)20-17(21)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,20,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea has a molecular weight of 299.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)urea is sourced from PubChem (CID 893863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).