6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide

C27H39BN2O4 — CID 175909307

IUPAC6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide
SMILESCN(C)CCCCCC(=O)Nc1ccc(COc2ccccc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C27H39BN2O4/c1-26(2)27(3,4)34-28(33-26)23-12-9-10-13-24(23)32-20-21-15-17-22(18-16-21)29-25(31)14-8-7-11-19-30(5)6/h9-10,12-13,15-18H,7-8,11,14,19-20H2,1-6H3,(H,29,31)
InChIKeyXADDYSVZHKHMPI-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.63
Rot. Bonds11

About 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide

6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide (PubChem CID 175909307) has the molecular formula C27H39BN2O4 and a molecular weight of 466.43 g/mol. Its IUPAC name is 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide.

Molecular Properties

Compound Name6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide
PubChem CID175909307
Molecular FormulaC27H39BN2O4
Molecular Weight466.43 g/mol
Exact Mass466.30
IUPAC Name6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide
SMILESCN(C)CCCCCC(=O)Nc1ccc(COc2ccccc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C27H39BN2O4/c1-26(2)27(3,4)34-28(33-26)23-12-9-10-13-24(23)32-20-21-15-17-22(18-16-21)29-25(31)14-8-7-11-19-30(5)6/h9-10,12-13,15-18H,7-8,11,14,19-20H2,1-6H3,(H,29,31)
InChIKeyXADDYSVZHKHMPI-UHFFFAOYSA-N
XLogP4.63
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide with MolForge

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Related Compounds

methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
CID 171853439
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 166594078
3-(dimethylamino)-N-[4-[[4-[3-(dimethylamino)propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139956232
6-(dimethylamino)-N-[3-(trifluoromethoxy)phenyl]hexanamide
CID 167849259
4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171836504
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(4-phenylmethoxyphenyl)acetamide
CID 113160544
N-[4-(aminomethyl)phenyl]-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63693042
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide
CID 54828090
2-[2-(dimethylamino)ethylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 108994541

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide?
The IUPAC name of 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide (CID 175909307) is 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide.
What is the SMILES notation for 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide?
The canonical SMILES for 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide is CN(C)CCCCCC(=O)Nc1ccc(COc2ccccc2B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide?
The InChIKey is XADDYSVZHKHMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BN2O4/c1-26(2)27(3,4)34-28(33-26)23-12-9-10-13-24(23)32-20-21-15-17-22(18-16-21)29-25(31)14-8-7-11-19-30(5)6/h9-10,12-13,15-18H,7-8,11,14,19-20H2,1-6H3,(H,29,31).
What are the key properties of 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide?
6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide has a molecular weight of 466.43 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide is sourced from PubChem (CID 175909307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).