N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C19H30BNO4 — CID 46738029

IUPACN-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cccc(C(=O)NCCCCCCO)c2)OC1(C)C
InChIInChI=1S/C19H30BNO4/c1-18(2)19(3,4)25-20(24-18)16-11-9-10-15(14-16)17(23)21-12-7-5-6-8-13-22/h9-11,14,22H,5-8,12-13H2,1-4H3,(H,21,23)
InChIKeyQZNIGBKVPDOKMN-UHFFFAOYSA-N
MW347.26 g/mol
LogP2.27
Rot. Bonds8

About N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 46738029) has the molecular formula C19H30BNO4 and a molecular weight of 347.26 g/mol. Its IUPAC name is N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID46738029
Molecular FormulaC19H30BNO4
Molecular Weight347.26 g/mol
Exact Mass347.23
IUPAC NameN-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cccc(C(=O)NCCCCCCO)c2)OC1(C)C
InChIInChI=1S/C19H30BNO4/c1-18(2)19(3,4)25-20(24-18)16-11-9-10-15(14-16)17(23)21-12-7-5-6-8-13-22/h9-11,14,22H,5-8,12-13H2,1-4H3,(H,21,23)
InChIKeyQZNIGBKVPDOKMN-UHFFFAOYSA-N
XLogP2.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 2769538
N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 91809671
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
methyl 3-(6-hydroxyhexylcarbamoyl)benzoate
CID 108799701
N-(5-hydroxypentyl)-3-(2-hydroxypropan-2-yl)benzamide
CID 110486103
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
3-acetamido-N-(4-hydroxybutyl)benzamide
CID 106843063
N-(2-phenylpropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175129057
N-piperidin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176730943
N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
CID 171396835
N-(4-hydroxybutyl)-3-(2-methylpropoxy)benzamide
CID 106842963

Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 46738029) is N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2cccc(C(=O)NCCCCCCO)c2)OC1(C)C.
What is the InChIKey of N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is QZNIGBKVPDOKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO4/c1-18(2)19(3,4)25-20(24-18)16-11-9-10-15(14-16)17(23)21-12-7-5-6-8-13-22/h9-11,14,22H,5-8,12-13H2,1-4H3,(H,21,23).
What are the key properties of N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 347.26 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 46738029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).