1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea

C18H29BN2O3 — CID 168874985

IUPAC1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1c(C)cc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C18H29BN2O3/c1-8-20-16(22)21-11-15-12(2)9-14(10-13(15)3)19-23-17(4,5)18(6,7)24-19/h9-10H,8,11H2,1-7H3,(H2,20,21,22)
InChIKeyDSARVCXKUNHROV-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.42
Rot. Bonds4

About 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea

1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea (PubChem CID 168874985) has the molecular formula C18H29BN2O3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea
PubChem CID168874985
Molecular FormulaC18H29BN2O3
Molecular Weight332.25 g/mol
Exact Mass332.23
IUPAC Name1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1c(C)cc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C18H29BN2O3/c1-8-20-16(22)21-11-15-12(2)9-14(10-13(15)3)19-23-17(4,5)18(6,7)24-19/h9-10H,8,11H2,1-7H3,(H2,20,21,22)
InChIKeyDSARVCXKUNHROV-UHFFFAOYSA-N
XLogP2.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.42
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

N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 168875057
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 74888619
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine
CID 168875034
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 143845435
2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905608
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzamide
CID 155923592
N-ethyl-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905763
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea (CID 168874985) is 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1c(C)cc(B2OC(C)(C)C(C)(C)O2)cc1C.
What is the InChIKey of 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea?
The InChIKey is DSARVCXKUNHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O3/c1-8-20-16(22)21-11-15-12(2)9-14(10-13(15)3)19-23-17(4,5)18(6,7)24-19/h9-10H,8,11H2,1-7H3,(H2,20,21,22).
What are the key properties of 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea?
1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea has a molecular weight of 332.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 168874985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).