[2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid

C25H30BN5O3 — CID 21026311

IUPAC[2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid
SMILESCCOC(=O)C1CCN(Cc2nc3ccccc3n2Cc2nc3ccccc3n2B(C)O)CC1
InChIInChI=1S/C25H30BN5O3/c1-3-34-25(32)18-12-14-29(15-13-18)16-23-27-19-8-4-6-10-21(19)30(23)17-24-28-20-9-5-7-11-22(20)31(24)26(2)33/h4-11,18,33H,3,12-17H2,1-2H3
InChIKeyNFHCXDVQWDLSIB-UHFFFAOYSA-N
MW459.36 g/mol
LogP3.17
Rot. Bonds7

About [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid

[2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid (PubChem CID 21026311) has the molecular formula C25H30BN5O3 and a molecular weight of 459.36 g/mol. Its IUPAC name is [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid
PubChem CID21026311
Molecular FormulaC25H30BN5O3
Molecular Weight459.36 g/mol
Exact Mass459.24
IUPAC Name[2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid
SMILESCCOC(=O)C1CCN(Cc2nc3ccccc3n2Cc2nc3ccccc3n2B(C)O)CC1
InChIInChI=1S/C25H30BN5O3/c1-3-34-25(32)18-12-14-29(15-13-18)16-23-27-19-8-4-6-10-21(19)30(23)17-24-28-20-9-5-7-11-22(20)31(24)26(2)33/h4-11,18,33H,3,12-17H2,1-2H3
InChIKeyNFHCXDVQWDLSIB-UHFFFAOYSA-N
XLogP3.17
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341
ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084299
ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
CID 134084281
ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084253
1-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 124515974
ethyl 1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
CID 6620147
1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-ethyl-N-methylpiperidine-4-carboxamide
CID 124801929
1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 124515969
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
N-(2,6-dimethylphenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124798205
(4-benzylpiperazin-1-yl)-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124797684
[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 124797078

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid?
The IUPAC name of [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid (CID 21026311) is [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid.
What is the SMILES notation for [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid?
The canonical SMILES for [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid is CCOC(=O)C1CCN(Cc2nc3ccccc3n2Cc2nc3ccccc3n2B(C)O)CC1.
What is the InChIKey of [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid?
The InChIKey is NFHCXDVQWDLSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BN5O3/c1-3-34-25(32)18-12-14-29(15-13-18)16-23-27-19-8-4-6-10-21(19)30(23)17-24-28-20-9-5-7-11-22(20)31(24)26(2)33/h4-11,18,33H,3,12-17H2,1-2H3.
What are the key properties of [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid?
[2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid has a molecular weight of 459.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid is sourced from PubChem (CID 21026311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).