1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea

C17H27BN2O3 — CID 138991696

IUPAC1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)NC(C)C
InChIInChI=1S/C17H27BN2O3/c1-11(2)19-15(21)20-14-9-8-13(10-12(14)3)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H2,19,20,21)
InChIKeyMKLHYNOHYSTGHI-UHFFFAOYSA-N
MW318.23 g/mol
LogP2.82
Rot. Bonds3

About 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea

1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea (PubChem CID 138991696) has the molecular formula C17H27BN2O3 and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea
PubChem CID138991696
Molecular FormulaC17H27BN2O3
Molecular Weight318.23 g/mol
Exact Mass318.21
IUPAC Name1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)NC(C)C
InChIInChI=1S/C17H27BN2O3/c1-11(2)19-15(21)20-14-9-8-13(10-12(14)3)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H2,19,20,21)
InChIKeyMKLHYNOHYSTGHI-UHFFFAOYSA-N
XLogP2.82
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 52.82
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

2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 11163291
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 156594435
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide
CID 164655579
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 123465393
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
1-(4-methoxy-2-methylphenyl)-3-propan-2-ylurea
CID 115606016
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 69316253
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea (CID 138991696) is 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)NC(C)C.
What is the InChIKey of 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea?
The InChIKey is MKLHYNOHYSTGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O3/c1-11(2)19-15(21)20-14-9-8-13(10-12(14)3)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H2,19,20,21).
What are the key properties of 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea?
1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea has a molecular weight of 318.23 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 138991696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).