N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide

C17H26BN3O4 — CID 66686958

IUPACN-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H26BN3O4/c1-12(22)19-10-11-20-15(23)21-14-8-6-13(7-9-14)18-24-16(2,3)17(4,5)25-18/h6-9H,10-11H2,1-5H3,(H,19,22)(H2,20,21,23)
InChIKeyGOEUBDMHYUYYHZ-UHFFFAOYSA-N
MW347.22 g/mol
LogP1.24
Rot. Bonds5

About N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide

N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide (PubChem CID 66686958) has the molecular formula C17H26BN3O4 and a molecular weight of 347.22 g/mol. Its IUPAC name is N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide
PubChem CID66686958
Molecular FormulaC17H26BN3O4
Molecular Weight347.22 g/mol
Exact Mass347.20
IUPAC NameN-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H26BN3O4/c1-12(22)19-10-11-20-15(23)21-14-8-6-13(7-9-14)18-24-16(2,3)17(4,5)25-18/h6-9H,10-11H2,1-5H3,(H,19,22)(H2,20,21,23)
InChIKeyGOEUBDMHYUYYHZ-UHFFFAOYSA-N
XLogP1.24
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 51.24
H-Bond Donors ≤ 53
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

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 67081143
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
N-[2-[[4-(dimethylamino)phenyl]carbamoylamino]ethyl]acetamide
CID 47192652
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
CID 90304250
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
2-(4-ethylpiperazin-1-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 91759497
ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 171823999
2-ethyl-4-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole-5-carboxamide
CID 86700839
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide (CID 66686958) is N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide is CC(=O)NCCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide?
The InChIKey is GOEUBDMHYUYYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN3O4/c1-12(22)19-10-11-20-15(23)21-14-8-6-13(7-9-14)18-24-16(2,3)17(4,5)25-18/h6-9H,10-11H2,1-5H3,(H,19,22)(H2,20,21,23).
What are the key properties of N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide?
N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide has a molecular weight of 347.22 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide is sourced from PubChem (CID 66686958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).