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

C18H29BN2O3 — CID 156594435

IUPAC1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCCN(CC)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C18H29BN2O3/c1-8-21(9-2)16(22)20-15-11-10-14(12-13(15)3)19-23-17(4,5)18(6,7)24-19/h10-12H,8-9H2,1-7H3,(H,20,22)
InChIKeyYSQBRETXMKALFP-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.17
Rot. Bonds4

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

1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 156594435) has the molecular formula C18H29BN2O3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID156594435
Molecular FormulaC18H29BN2O3
Molecular Weight332.25 g/mol
Exact Mass332.23
IUPAC Name1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCCN(CC)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C18H29BN2O3/c1-8-21(9-2)16(22)20-15-11-10-14(12-13(15)3)19-23-17(4,5)18(6,7)24-19/h10-12H,8-9H2,1-7H3,(H,20,22)
InChIKeyYSQBRETXMKALFP-UHFFFAOYSA-N
XLogP3.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
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
1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea
CID 138991696
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 123465393
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide
CID 164655579
2-[ethyl-[(4-methoxy-2-methylphenyl)carbamoyl]amino]acetic acid
CID 55129490
1,1-diethyl-3-(2-hydroxy-4-methylphenyl)urea
CID 14208459
N-(2-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 140776480
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
ethyl 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 131439092
2-acetamido-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 163208251
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 156594435) is 1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CCN(CC)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.
What is the InChIKey of 1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is YSQBRETXMKALFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O3/c1-8-21(9-2)16(22)20-15-11-10-14(12-13(15)3)19-23-17(4,5)18(6,7)24-19/h10-12H,8-9H2,1-7H3,(H,20,22).
What are the key properties of 1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 332.25 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 156594435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).