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

C20H30BN3O2 — CID 144594198

IUPAC2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
SMILESCC1CNC(C2=NCC(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)N2)C1
InChIInChI=1S/C20H30BN3O2/c1-13-10-16(22-11-13)18-23-12-17(24-18)14-6-8-15(9-7-14)21-25-19(2,3)20(4,5)26-21/h6-9,13,16-17,22H,10-12H2,1-5H3,(H,23,24)
InChIKeyZPTXYUNBZPNOAF-UHFFFAOYSA-N
MW355.29 g/mol
LogP2.03
Rot. Bonds3

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

2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole (PubChem CID 144594198) has the molecular formula C20H30BN3O2 and a molecular weight of 355.29 g/mol. Its IUPAC name is 2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
PubChem CID144594198
Molecular FormulaC20H30BN3O2
Molecular Weight355.29 g/mol
Exact Mass355.24
IUPAC Name2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
SMILESCC1CNC(C2=NCC(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)N2)C1
InChIInChI=1S/C20H30BN3O2/c1-13-10-16(22-11-13)18-23-12-17(24-18)14-6-8-15(9-7-14)21-25-19(2,3)20(4,5)26-21/h6-9,13,16-17,22H,10-12H2,1-5H3,(H,23,24)
InChIKeyZPTXYUNBZPNOAF-UHFFFAOYSA-N
XLogP2.03
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4,4-difluoro-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 68235828
[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
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
2-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 142374610
ethane;2-methyl-4,5-dihydro-1H-imidazole;1-methyl-2-phenylpyrrolidine
CID 142986060
4,6-Dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
CID 144734432
N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 144852146
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-imine
CID 157605084
2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
CID 163503217
methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate
CID 163663723

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole (CID 144594198) is 2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole is CC1CNC(C2=NCC(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)N2)C1.
What is the InChIKey of 2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole?
The InChIKey is ZPTXYUNBZPNOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN3O2/c1-13-10-16(22-11-13)18-23-12-17(24-18)14-6-8-15(9-7-14)21-25-19(2,3)20(4,5)26-21/h6-9,13,16-17,22H,10-12H2,1-5H3,(H,23,24).
What are the key properties of 2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole?
2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole has a molecular weight of 355.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 144594198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).