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

C21H27BN2O3 — CID 139592799

IUPAC1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C
InChIInChI=1S/C21H27BN2O3/c1-14-7-10-18(13-15(14)2)24-19(25)23-17-11-8-16(9-12-17)22-26-20(3,4)21(5,6)27-22/h7-13H,1-6H3,(H2,23,24,25)
InChIKeyIZOSKIUVSCKIPY-UHFFFAOYSA-N
MW366.27 g/mol
LogP4.25
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 139592799) has the molecular formula C21H27BN2O3 and a molecular weight of 366.27 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID139592799
Molecular FormulaC21H27BN2O3
Molecular Weight366.27 g/mol
Exact Mass366.21
IUPAC Name1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C
InChIInChI=1S/C21H27BN2O3/c1-14-7-10-18(13-15(14)2)24-19(25)23-17-11-8-16(9-12-17)22-26-20(3,4)21(5,6)27-22/h7-13H,1-6H3,(H2,23,24,25)
InChIKeyIZOSKIUVSCKIPY-UHFFFAOYSA-N
XLogP4.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 162476624
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)urea
CID 27870039
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)urea
CID 769283
2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171392933
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 68738175
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)urea
CID 5096263
1-(3,5-dihydroxyphenyl)-3-(3,4-dimethylphenyl)urea
CID 108895471
1-(3,4-dimethylphenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61346481
1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 67081143

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 139592799) is 1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is IZOSKIUVSCKIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN2O3/c1-14-7-10-18(13-15(14)2)24-19(25)23-17-11-8-16(9-12-17)22-26-20(3,4)21(5,6)27-22/h7-13H,1-6H3,(H2,23,24,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 366.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 139592799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).