N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide

C18H24BNO4 — CID 163411000

IUPACN,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide
SMILESCc1cc2cc(C(=O)N(C)C)oc2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BNO4/c1-11-8-12-9-15(16(21)20(6)7)22-14(12)10-13(11)19-23-17(2,3)18(4,5)24-19/h8-10H,1-7H3
InChIKeyPSVUOUHVGJBUNQ-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.74
Rot. Bonds2

About N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide

N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide (PubChem CID 163411000) has the molecular formula C18H24BNO4 and a molecular weight of 329.21 g/mol. Its IUPAC name is N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide
PubChem CID163411000
Molecular FormulaC18H24BNO4
Molecular Weight329.21 g/mol
Exact Mass329.18
IUPAC NameN,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide
SMILESCc1cc2cc(C(=O)N(C)C)oc2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BNO4/c1-11-8-12-9-15(16(21)20(6)7)22-14(12)10-13(11)19-23-17(2,3)18(4,5)24-19/h8-10H,1-7H3
InChIKeyPSVUOUHVGJBUNQ-UHFFFAOYSA-N
XLogP2.74
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.74
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

N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66818683
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
N,N,3-trimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 53217299
N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide
CID 134128547
2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166609780
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
CID 140674111
2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162400731
[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate
CID 68716354
methyl 5,6-dimethyl-1-benzofuran-2-carboxylate
CID 23271204
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 66587807
N-ethyl-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905763
2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905762

Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide (CID 163411000) is N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide is Cc1cc2cc(C(=O)N(C)C)oc2cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide?
The InChIKey is PSVUOUHVGJBUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO4/c1-11-8-12-9-15(16(21)20(6)7)22-14(12)10-13(11)19-23-17(2,3)18(4,5)24-19/h8-10H,1-7H3.
What are the key properties of N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide?
N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide has a molecular weight of 329.21 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 163411000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).