2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole

C17H25BN2O2 — CID 163503217

IUPAC2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
SMILESCC1=NC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C(C)N1
InChIInChI=1S/C17H25BN2O2/c1-11-15(20-12(2)19-11)13-8-7-9-14(10-13)18-21-16(3,4)17(5,6)22-18/h7-11,15H,1-6H3,(H,19,20)
InChIKeyCWMSYSYYKZRMKZ-UHFFFAOYSA-N
MW300.21 g/mol
LogP2.44
Rot. Bonds2

About 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole

2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole (PubChem CID 163503217) has the molecular formula C17H25BN2O2 and a molecular weight of 300.21 g/mol. Its IUPAC name is 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
PubChem CID163503217
Molecular FormulaC17H25BN2O2
Molecular Weight300.21 g/mol
Exact Mass300.20
IUPAC Name2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
SMILESCC1=NC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C(C)N1
InChIInChI=1S/C17H25BN2O2/c1-11-15(20-12(2)19-11)13-8-7-9-14(10-13)18-21-16(3,4)17(5,6)22-18/h7-11,15H,1-6H3,(H,19,20)
InChIKeyCWMSYSYYKZRMKZ-UHFFFAOYSA-N
XLogP2.44
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid
CID 70956814
2-(4,4-difluoropyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
CID 123871021
N-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N'-propan-2-ylethane-1,2-diamine
CID 173707304
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
CID 56737722
4-(N-Cyclopentylaminomethyl)phenylboronic acid, pinacol ester
CID 56737728
2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine
CID 66649282
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine
CID 68791395
2-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 68792220
tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70879702
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70911867
N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine
CID 123170959
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
CID 123397133

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole (CID 163503217) is 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole is CC1=NC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C(C)N1.
What is the InChIKey of 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole?
The InChIKey is CWMSYSYYKZRMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O2/c1-11-15(20-12(2)19-11)13-8-7-9-14(10-13)18-21-16(3,4)17(5,6)22-18/h7-11,15H,1-6H3,(H,19,20).
What are the key properties of 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole?
2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole has a molecular weight of 300.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 163503217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).