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

C21H28BNO3 — CID 171396835

IUPACN-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
SMILESCCCCNC(=O)c1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc2c1
InChIInChI=1S/C21H28BNO3/c1-6-7-13-23-19(24)16-11-12-17-15(14-16)9-8-10-18(17)22-25-20(2,3)21(4,5)26-22/h8-12,14H,6-7,13H2,1-5H3,(H,23,24)
InChIKeyJLZLOPKJRJCZKO-UHFFFAOYSA-N
MW353.27 g/mol
LogP3.67
Rot. Bonds5

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

N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide (PubChem CID 171396835) has the molecular formula C21H28BNO3 and a molecular weight of 353.27 g/mol. Its IUPAC name is N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
PubChem CID171396835
Molecular FormulaC21H28BNO3
Molecular Weight353.27 g/mol
Exact Mass353.22
IUPAC NameN-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
SMILESCCCCNC(=O)c1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc2c1
InChIInChI=1S/C21H28BNO3/c1-6-7-13-23-19(24)16-11-12-17-15(14-16)9-8-10-18(17)22-25-20(2,3)21(4,5)26-22/h8-12,14H,6-7,13H2,1-5H3,(H,23,24)
InChIKeyJLZLOPKJRJCZKO-UHFFFAOYSA-N
XLogP3.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-ethenylnaphthalene-2-carboxamide
CID 171396737
5-hydroxy-N-propylnaphthalene-2-carboxamide
CID 172677586
N-pentylnaphthalene-2-carboxamide
CID 91722098
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 46738029
N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 2769538
(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone
CID 171396815
N-propylnaphthalene-2-carboxamide
CID 6624536
3-hydroxy-N-octylbenzamide
CID 115568584
3-bromo-N-dodecylbenzamide
CID 603918

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide?
The IUPAC name of N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide (CID 171396835) is N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide is CCCCNC(=O)c1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc2c1.
What is the InChIKey of N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide?
The InChIKey is JLZLOPKJRJCZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO3/c1-6-7-13-23-19(24)16-11-12-17-15(14-16)9-8-10-18(17)22-25-20(2,3)21(4,5)26-22/h8-12,14H,6-7,13H2,1-5H3,(H,23,24).
What are the key properties of N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide?
N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide has a molecular weight of 353.27 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 171396835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).