benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate

C26H35BN2O5 — CID 174116745

IUPACbenzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate
SMILESCN(CCN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C26H35BN2O5/c1-25(2)26(3,4)34-27(33-25)22-14-12-21(13-15-22)24(31)29(6)17-16-28(5)18-23(30)32-19-20-10-8-7-9-11-20/h7-15H,16-19H2,1-6H3
InChIKeyYHSGHUGDLSZWPY-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.73
Rot. Bonds9

About benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate

benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate (PubChem CID 174116745) has the molecular formula C26H35BN2O5 and a molecular weight of 466.39 g/mol. Its IUPAC name is benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate
PubChem CID174116745
Molecular FormulaC26H35BN2O5
Molecular Weight466.39 g/mol
Exact Mass466.26
IUPAC Namebenzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate
SMILESCN(CCN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C26H35BN2O5/c1-25(2)26(3,4)34-27(33-25)22-14-12-21(13-15-22)24(31)29(6)17-16-28(5)18-23(30)32-19-20-10-8-7-9-11-20/h7-15H,16-19H2,1-6H3
InChIKeyYHSGHUGDLSZWPY-UHFFFAOYSA-N
XLogP2.73
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;ethane
CID 144758421
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate
CID 68672477
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 165115895

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate?
The IUPAC name of benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate (CID 174116745) is benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate.
What is the SMILES notation for benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate?
The canonical SMILES for benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate is CN(CCN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate?
The InChIKey is YHSGHUGDLSZWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BN2O5/c1-25(2)26(3,4)34-27(33-25)22-14-12-21(13-15-22)24(31)29(6)17-16-28(5)18-23(30)32-19-20-10-8-7-9-11-20/h7-15H,16-19H2,1-6H3.
What are the key properties of benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate?
benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate has a molecular weight of 466.39 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 174116745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).