N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide

C21H26BNO4 — CID 171396841

IUPACN-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
SMILESCC1(C)OB(c2cccc3cc(C(=O)NC4CCOC4)ccc23)OC1(C)C
InChIInChI=1S/C21H26BNO4/c1-20(2)21(3,4)27-22(26-20)18-7-5-6-14-12-15(8-9-17(14)18)19(24)23-16-10-11-25-13-16/h5-9,12,16H,10-11,13H2,1-4H3,(H,23,24)
InChIKeyGNNSWMPAZKBAKH-UHFFFAOYSA-N
MW367.25 g/mol
LogP2.66
Rot. Bonds3

About N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide

N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide (PubChem CID 171396841) has the molecular formula C21H26BNO4 and a molecular weight of 367.25 g/mol. Its IUPAC name is N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
PubChem CID171396841
Molecular FormulaC21H26BNO4
Molecular Weight367.25 g/mol
Exact Mass367.20
IUPAC NameN-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
SMILESCC1(C)OB(c2cccc3cc(C(=O)NC4CCOC4)ccc23)OC1(C)C
InChIInChI=1S/C21H26BNO4/c1-20(2)21(3,4)27-22(26-20)18-7-5-6-14-12-15(8-9-17(14)18)19(24)23-16-10-11-25-13-16/h5-9,12,16H,10-11,13H2,1-4H3,(H,23,24)
InChIKeyGNNSWMPAZKBAKH-UHFFFAOYSA-N
XLogP2.66
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
CID 171396835
3-(4,6-dimethylpyrimidin-2-yl)-N-[(3S)-oxolan-3-yl]benzamide
CID 125174867
4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 139030359
4-hydroxy-N-(oxolan-3-yl)benzamide
CID 80713158
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 80712621
(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone
CID 171396815
2-methyl-N-(oxolan-3-yl)pyridine-4-carboxamide
CID 139360784
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 75486566
3-fluoro-4-methoxy-N-(oxolan-3-yl)benzamide
CID 86780875
3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide
CID 176508175

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide?
The IUPAC name of N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide (CID 171396841) is N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide is CC1(C)OB(c2cccc3cc(C(=O)NC4CCOC4)ccc23)OC1(C)C.
What is the InChIKey of N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide?
The InChIKey is GNNSWMPAZKBAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BNO4/c1-20(2)21(3,4)27-22(26-20)18-7-5-6-14-12-15(8-9-17(14)18)19(24)23-16-10-11-25-13-16/h5-9,12,16H,10-11,13H2,1-4H3,(H,23,24).
What are the key properties of N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide?
N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide has a molecular weight of 367.25 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 171396841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).