1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea

C13H23BN2O4 — CID 70832807

IUPAC1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea
SMILESCCNC(=O)NCCCOC1C=CCC2COB(O)C21
InChIInChI=1S/C13H23BN2O4/c1-2-15-13(17)16-7-4-8-19-11-6-3-5-10-9-20-14(18)12(10)11/h3,6,10-12,18H,2,4-5,7-9H2,1H3,(H2,15,16,17)
InChIKeyKBVOQIXHDFNHEX-UHFFFAOYSA-N
MW282.15 g/mol
LogP0.54
Rot. Bonds6

About 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea

1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea (PubChem CID 70832807) has the molecular formula C13H23BN2O4 and a molecular weight of 282.15 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea
PubChem CID70832807
Molecular FormulaC13H23BN2O4
Molecular Weight282.15 g/mol
Exact Mass282.18
IUPAC Name1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea
SMILESCCNC(=O)NCCCOC1C=CCC2COB(O)C21
InChIInChI=1S/C13H23BN2O4/c1-2-15-13(17)16-7-4-8-19-11-6-3-5-10-9-20-14(18)12(10)11/h3,6,10-12,18H,2,4-5,7-9H2,1H3,(H2,15,16,17)
InChIKeyKBVOQIXHDFNHEX-UHFFFAOYSA-N
XLogP0.54
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea?
The IUPAC name of 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea (CID 70832807) is 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea is CCNC(=O)NCCCOC1C=CCC2COB(O)C21.
What is the InChIKey of 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea?
The InChIKey is KBVOQIXHDFNHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN2O4/c1-2-15-13(17)16-7-4-8-19-11-6-3-5-10-9-20-14(18)12(10)11/h3,6,10-12,18H,2,4-5,7-9H2,1H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea?
1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea has a molecular weight of 282.15 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[(1-hydroxy-3a,4,7,7a-tetrahydro-3H-2,1-benzoxaborol-7-yl)oxy]propyl]urea is sourced from PubChem (CID 70832807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).