1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea

C12H15N3O3 — CID 2193932

IUPAC1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)NCCCO)ccc2o1
InChIInChI=1S/C12H15N3O3/c1-8-14-10-7-9(3-4-11(10)18-8)15-12(17)13-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,15,17)
InChIKeyRPDOOHQJNRBXBL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.64
Rot. Bonds4

About 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea

1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea (PubChem CID 2193932) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
PubChem CID2193932
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)NCCCO)ccc2o1
InChIInChI=1S/C12H15N3O3/c1-8-14-10-7-9(3-4-11(10)18-8)15-12(17)13-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,15,17)
InChIKeyRPDOOHQJNRBXBL-UHFFFAOYSA-N
XLogP1.64
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea (CID 2193932) is 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea is Cc1nc2cc(NC(=O)NCCCO)ccc2o1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The InChIKey is RPDOOHQJNRBXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-14-10-7-9(3-4-11(10)18-8)15-12(17)13-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,15,17).
What are the key properties of 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea has a molecular weight of 249.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea is sourced from PubChem (CID 2193932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).