2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C18H27BN2O2 — CID 141417897

IUPAC2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCCCn1c(CC)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C18H27BN2O2/c1-7-11-21-15-12-13(9-10-14(15)20-16(21)8-2)19-22-17(3,4)18(5,6)23-19/h9-10,12H,7-8,11H2,1-6H3
InChIKeyWKXCPWCGYVRQKT-UHFFFAOYSA-N
MW314.24 g/mol
LogP3.31
Rot. Bonds4

About 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 141417897) has the molecular formula C18H27BN2O2 and a molecular weight of 314.24 g/mol. Its IUPAC name is 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID141417897
Molecular FormulaC18H27BN2O2
Molecular Weight314.24 g/mol
Exact Mass314.22
IUPAC Name2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCCCn1c(CC)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C18H27BN2O2/c1-7-11-21-15-12-13(9-10-14(15)20-16(21)8-2)19-22-17(3,4)18(5,6)23-19/h9-10,12H,7-8,11H2,1-6H3
InChIKeyWKXCPWCGYVRQKT-UHFFFAOYSA-N
XLogP3.31
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-ethyl-1-propylbenzimidazole
CID 46310724
2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 142719530
1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole
CID 162768111
2-ethyl-5,6-dimethyl-1-propylbenzimidazole
CID 143667898
5-chloro-2-ethyl-1-propylbenzimidazole
CID 46310723
2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile
CID 171424306
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
CID 171424264
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 46738015
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 151752438
13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230399

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 141417897) is 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is CCCn1c(CC)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is WKXCPWCGYVRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BN2O2/c1-7-11-21-15-12-13(9-10-14(15)20-16(21)8-2)19-22-17(3,4)18(5,6)23-19/h9-10,12H,7-8,11H2,1-6H3.
What are the key properties of 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 314.24 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 141417897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).