ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate

C21H23BN4O5 — CID 172966284

IUPACethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(C(=O)NCc3ccc4c(c3)B(O)OC4(C)C)cc2[nH]1
InChIInChI=1S/C21H23BN4O5/c1-4-30-20(28)26-19-24-16-8-6-13(10-17(16)25-19)18(27)23-11-12-5-7-14-15(9-12)22(29)31-21(14,2)3/h5-10,29H,4,11H2,1-3H3,(H,23,27)(H2,24,25,26,28)
InChIKeyUZIFHYYSXGANTH-UHFFFAOYSA-N
MW422.25 g/mol
LogP2.01
Rot. Bonds5

About ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 172966284) has the molecular formula C21H23BN4O5 and a molecular weight of 422.25 g/mol. Its IUPAC name is ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID172966284
Molecular FormulaC21H23BN4O5
Molecular Weight422.25 g/mol
Exact Mass422.18
IUPAC Nameethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(C(=O)NCc3ccc4c(c3)B(O)OC4(C)C)cc2[nH]1
InChIInChI=1S/C21H23BN4O5/c1-4-30-20(28)26-19-24-16-8-6-13(10-17(16)25-19)18(27)23-11-12-5-7-14-15(9-12)22(29)31-21(14,2)3/h5-10,29H,4,11H2,1-3H3,(H,23,27)(H2,24,25,26,28)
InChIKeyUZIFHYYSXGANTH-UHFFFAOYSA-N
XLogP2.01
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[6-(1H-pyrrole-2-carbonyl)-1H-benzimidazol-2-yl]carbamate
CID 14740805
ethyl N-(6-chlorosulfonyl-1H-benzimidazol-2-yl)carbamate;hydrochloride
CID 88721459
2-ethyl-N-[(4-methylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110765518
ethyl N-[6-[2-(4-methylphenyl)ethenyl]-1H-benzimidazol-2-yl]carbamate
CID 4109942
N-[[3-(2-acetamido-3H-benzimidazol-5-yl)phenyl]methyl]benzamide
CID 175436695
2-methyl-N-(pyridin-4-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110692469
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 71690232
heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
CID 163361753
ethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 90806960
2-ethyl-N-(pyridin-4-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110765531
ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 160533402

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate (CID 172966284) is ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(C(=O)NCc3ccc4c(c3)B(O)OC4(C)C)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is UZIFHYYSXGANTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BN4O5/c1-4-30-20(28)26-19-24-16-8-6-13(10-17(16)25-19)18(27)23-11-12-5-7-14-15(9-12)22(29)31-21(14,2)3/h5-10,29H,4,11H2,1-3H3,(H,23,27)(H2,24,25,26,28).
What are the key properties of ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 422.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 172966284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).