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

C17H25BN2O3 — CID 68738175

IUPAC1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCc1ccc(NC(=O)NC2CC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BN2O3/c1-11-6-7-13(20-15(21)19-12-8-9-12)10-14(11)18-22-16(2,3)17(4,5)23-18/h6-7,10,12H,8-9H2,1-5H3,(H2,19,20,21)
InChIKeyYEPWLOXQSAFCHR-UHFFFAOYSA-N
MW316.21 g/mol
LogP2.58
Rot. Bonds3

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

1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 68738175) has the molecular formula C17H25BN2O3 and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID68738175
Molecular FormulaC17H25BN2O3
Molecular Weight316.21 g/mol
Exact Mass316.20
IUPAC Name1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCc1ccc(NC(=O)NC2CC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BN2O3/c1-11-6-7-13(20-15(21)19-12-8-9-12)10-14(11)18-22-16(2,3)17(4,5)23-18/h6-7,10,12H,8-9H2,1-5H3,(H2,19,20,21)
InChIKeyYEPWLOXQSAFCHR-UHFFFAOYSA-N
XLogP2.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.58
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-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 66679229
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
1-(3,4-dimethylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 17279067
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90408534
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
1-cyclopentyl-3-[3-(dimethylamino)-4-methylphenyl]urea
CID 116656999
1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
CID 55203285
3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 159302693

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 68738175) is 1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is Cc1ccc(NC(=O)NC2CC2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is YEPWLOXQSAFCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O3/c1-11-6-7-13(20-15(21)19-12-8-9-12)10-14(11)18-22-16(2,3)17(4,5)23-18/h6-7,10,12H,8-9H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 316.21 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 68738175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).