[[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea

C14H20BN3O4 — CID 168533547

IUPAC[[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea
SMILESCC1(C)OB(c2cc(C=NNC(N)=O)ccc2O)OC1(C)C
InChIInChI=1S/C14H20BN3O4/c1-13(2)14(3,4)22-15(21-13)10-7-9(5-6-11(10)19)8-17-18-12(16)20/h5-8,19H,1-4H3,(H3,16,18,20)
InChIKeyRTRRBJPXSDSQRX-UHFFFAOYSA-N
MW305.14 g/mol
LogP0.69
Rot. Bonds3

About [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea

[[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea (PubChem CID 168533547) has the molecular formula C14H20BN3O4 and a molecular weight of 305.14 g/mol. Its IUPAC name is [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea
PubChem CID168533547
Molecular FormulaC14H20BN3O4
Molecular Weight305.14 g/mol
Exact Mass305.15
IUPAC Name[[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea
SMILESCC1(C)OB(c2cc(C=NNC(N)=O)ccc2O)OC1(C)C
InChIInChI=1S/C14H20BN3O4/c1-13(2)14(3,4)22-15(21-13)10-7-9(5-6-11(10)19)8-17-18-12(16)20/h5-8,19H,1-4H3,(H3,16,18,20)
InChIKeyRTRRBJPXSDSQRX-UHFFFAOYSA-N
XLogP0.69
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(6-hydroxynaphthalen-2-yl)methylideneamino]urea
CID 168531736
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]urea
CID 136727835
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl]-trimethylazanium
CID 6864967
[(2,5-dihydroxyphenyl)methylideneamino]urea
CID 5052012
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
CID 139076968
[(E)-benzylideneamino]urea
CID 6861419
4-[(carbamoylhydrazinylidene)methyl]benzoic acid
CID 2588651
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine
CID 166950262

Frequently Asked Questions

What is the IUPAC name of [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea?
The IUPAC name of [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea (CID 168533547) is [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea?
The canonical SMILES for [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea is CC1(C)OB(c2cc(C=NNC(N)=O)ccc2O)OC1(C)C.
What is the InChIKey of [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea?
The InChIKey is RTRRBJPXSDSQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN3O4/c1-13(2)14(3,4)22-15(21-13)10-7-9(5-6-11(10)19)8-17-18-12(16)20/h5-8,19H,1-4H3,(H3,16,18,20).
What are the key properties of [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea?
[[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea has a molecular weight of 305.14 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168533547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).