N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C41H66B2N6O4 — CID 145062342

IUPACN,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCC.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1CCCN(C)C.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1CCN1CCCC1
InChIInChI=1S/C20H30BN3O2.C19H30BN3O2.C2H6/c1-15-22-17-9-8-16(21-25-19(2,3)20(4,5)26-21)14-18(17)24(15)13-12-23-10-6-7-11-23;1-14-21-16-10-9-15(20-24-18(2,3)19(4,5)25-20)13-17(16)23(14)12-8-11-22(6)7;1-2/h8-9,14H,6-7,10-13H2,1-5H3;9-10,13H,8,11-12H2,1-7H3;1-2H3
InChIKeyVQJWPWWKPICKCX-UHFFFAOYSA-N
MW728.64 g/mol
LogP6.36
Rot. Bonds9

About N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 145062342) has the molecular formula C41H66B2N6O4 and a molecular weight of 728.64 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID145062342
Molecular FormulaC41H66B2N6O4
Molecular Weight728.64 g/mol
Exact Mass728.53
IUPAC NameN,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCC.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1CCCN(C)C.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1CCN1CCCC1
InChIInChI=1S/C20H30BN3O2.C19H30BN3O2.C2H6/c1-15-22-17-9-8-16(21-25-19(2,3)20(4,5)26-21)14-18(17)24(15)13-12-23-10-6-7-11-23;1-14-21-16-10-9-15(20-24-18(2,3)19(4,5)25-20)13-17(16)23(14)12-8-11-22(6)7;1-2/h8-9,14H,6-7,10-13H2,1-5H3;9-10,13H,8,11-12H2,1-7H3;1-2H3
InChIKeyVQJWPWWKPICKCX-UHFFFAOYSA-N
XLogP6.36
TPSA79.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.64
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole with MolForge

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Related Compounds

Bis(1-methylbenzimidazol-2-yl)methane
CID 191374
(1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one
CID 122177476
(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one
CID 127039901
1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine
CID 402477
4-Fluoro-2-methyl-1-(1-methylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 67434758
(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one
CID 155532677
1-(1-Methyl-1H-benzimidazol-2-yl)-N,N-bis[(1-methyl-1H-benzimidazol-2-yl)methyl]methanamine
CID 335972
1-ethyl-2-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole
CID 825571
2-(2H-tetrazol-5-yl)-4''-(2H-1,2,3-triazol-2-yl)biphenyl-3-sulfonamide
CID 123949802
1,2-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 18379533
(1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one
CID 122177472
(1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one
CID 127041812

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 145062342) is N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is CC.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1CCCN(C)C.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1CCN1CCCC1.
What is the InChIKey of N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is VQJWPWWKPICKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN3O2.C19H30BN3O2.C2H6/c1-15-22-17-9-8-16(21-25-19(2,3)20(4,5)26-21)14-18(17)24(15)13-12-23-10-6-7-11-23;1-14-21-16-10-9-15(20-24-18(2,3)19(4,5)25-20)13-17(16)23(14)12-8-11-22(6)7;1-2/h8-9,14H,6-7,10-13H2,1-5H3;9-10,13H,8,11-12H2,1-7H3;1-2H3.
What are the key properties of N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 728.64 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-1-amine;ethane;2-methyl-1-(2-pyrrolidin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 145062342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).