1-(1,2-benzoxazol-3-yl)-3-hexylurea

C14H19N3O2 — CID 69229209

IUPAC1-(1,2-benzoxazol-3-yl)-3-hexylurea
SMILESCCCCCCNC(=O)Nc1noc2ccccc12
InChIInChI=1S/C14H19N3O2/c1-2-3-4-7-10-15-14(18)16-13-11-8-5-6-9-12(11)19-17-13/h5-6,8-9H,2-4,7,10H2,1H3,(H2,15,16,17,18)
InChIKeyUAUGGWWYESNRRQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.53
Rot. Bonds6

About 1-(1,2-benzoxazol-3-yl)-3-hexylurea

1-(1,2-benzoxazol-3-yl)-3-hexylurea (PubChem CID 69229209) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-3-hexylurea.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-3-hexylurea
PubChem CID69229209
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(1,2-benzoxazol-3-yl)-3-hexylurea
SMILESCCCCCCNC(=O)Nc1noc2ccccc12
InChIInChI=1S/C14H19N3O2/c1-2-3-4-7-10-15-14(18)16-13-11-8-5-6-9-12(11)19-17-13/h5-6,8-9H,2-4,7,10H2,1H3,(H2,15,16,17,18)
InChIKeyUAUGGWWYESNRRQ-UHFFFAOYSA-N
XLogP3.53
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1,2-benzoxazol-3-yl)-3-hexylurea?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-hexylurea (CID 69229209) is 1-(1,2-benzoxazol-3-yl)-3-hexylurea.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-3-hexylurea?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-3-hexylurea is CCCCCCNC(=O)Nc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-3-hexylurea?
The InChIKey is UAUGGWWYESNRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-3-4-7-10-15-14(18)16-13-11-8-5-6-9-12(11)19-17-13/h5-6,8-9H,2-4,7,10H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-(1,2-benzoxazol-3-yl)-3-hexylurea?
1-(1,2-benzoxazol-3-yl)-3-hexylurea has a molecular weight of 261.32 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-3-hexylurea is sourced from PubChem (CID 69229209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).