4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide

C29H42BN3O5 — CID 142365740

IUPAC4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide
SMILESCN(C)c1ccc(C(=O)NCCCCCCC(=O)NOCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C29H42BN3O5/c1-28(2)29(3,4)38-30(37-28)24-16-12-22(13-17-24)21-36-32-26(34)11-9-7-8-10-20-31-27(35)23-14-18-25(19-15-23)33(5)6/h12-19H,7-11,20-21H2,1-6H3,(H,31,35)(H,32,34)
InChIKeyKKDAMVDDCRFSLC-UHFFFAOYSA-N
MW523.48 g/mol
LogP3.98
Rot. Bonds13

About 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide

4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide (PubChem CID 142365740) has the molecular formula C29H42BN3O5 and a molecular weight of 523.48 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide
PubChem CID142365740
Molecular FormulaC29H42BN3O5
Molecular Weight523.48 g/mol
Exact Mass523.32
IUPAC Name4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide
SMILESCN(C)c1ccc(C(=O)NCCCCCCC(=O)NOCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C29H42BN3O5/c1-28(2)29(3,4)38-30(37-28)24-16-12-22(13-17-24)21-36-32-26(34)11-9-7-8-10-20-31-27(35)23-14-18-25(19-15-23)33(5)6/h12-19H,7-11,20-21H2,1-6H3,(H,31,35)(H,32,34)
InChIKeyKKDAMVDDCRFSLC-UHFFFAOYSA-N
XLogP3.98
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-[6-(methylamino)-6-oxohexyl]benzamide
CID 10039928
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide
CID 86596090
4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide
CID 142365809
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide
CID 177406809
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
4-(dimethylamino)-N-heptylbenzamide
CID 86046283
4-(dimethylamino)-N-pentylbenzamide
CID 21064504
tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane
CID 144630370
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
6-[[2-[4-(dimethylamino)phenyl]acetyl]amino]hexanoic acid
CID 57495425

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide (CID 142365740) is 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide is CN(C)c1ccc(C(=O)NCCCCCCC(=O)NOCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide?
The InChIKey is KKDAMVDDCRFSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BN3O5/c1-28(2)29(3,4)38-30(37-28)24-16-12-22(13-17-24)21-36-32-26(34)11-9-7-8-10-20-31-27(35)23-14-18-25(19-15-23)33(5)6/h12-19H,7-11,20-21H2,1-6H3,(H,31,35)(H,32,34).
What are the key properties of 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide?
4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide has a molecular weight of 523.48 g/mol, XLogP of 3.98, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide is sourced from PubChem (CID 142365740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).