[1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid

C19H21BClN3O3 — CID 71599462

IUPAC[1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
SMILESCc1c(Cl)cccc1Cn1cnc2c(B(O)O)cc(N3CCOCC3)cc21
InChIInChI=1S/C19H21BClN3O3/c1-13-14(3-2-4-17(13)21)11-24-12-22-19-16(20(25)26)9-15(10-18(19)24)23-5-7-27-8-6-23/h2-4,9-10,12,25-26H,5-8,11H2,1H3
InChIKeyOETAHKOUHSXCMV-UHFFFAOYSA-N
MW385.66 g/mol
LogP1.56
Rot. Bonds4

About [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid

[1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid (PubChem CID 71599462) has the molecular formula C19H21BClN3O3 and a molecular weight of 385.66 g/mol. Its IUPAC name is [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
PubChem CID71599462
Molecular FormulaC19H21BClN3O3
Molecular Weight385.66 g/mol
Exact Mass385.14
IUPAC Name[1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
SMILESCc1c(Cl)cccc1Cn1cnc2c(B(O)O)cc(N3CCOCC3)cc21
InChIInChI=1S/C19H21BClN3O3/c1-13-14(3-2-4-17(13)21)11-24-12-22-19-16(20(25)26)9-15(10-18(19)24)23-5-7-27-8-6-23/h2-4,9-10,12,25-26H,5-8,11H2,1H3
InChIKeyOETAHKOUHSXCMV-UHFFFAOYSA-N
XLogP1.56
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.66
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The IUPAC name of [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid (CID 71599462) is [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid.
What is the SMILES notation for [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The canonical SMILES for [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid is Cc1c(Cl)cccc1Cn1cnc2c(B(O)O)cc(N3CCOCC3)cc21.
What is the InChIKey of [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The InChIKey is OETAHKOUHSXCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BClN3O3/c1-13-14(3-2-4-17(13)21)11-24-12-22-19-16(20(25)26)9-15(10-18(19)24)23-5-7-27-8-6-23/h2-4,9-10,12,25-26H,5-8,11H2,1H3.
What are the key properties of [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
[1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid has a molecular weight of 385.66 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid is sourced from PubChem (CID 71599462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).