2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

C17H26BNO3 — CID 171392933

IUPAC2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCc1cc(NC(=O)C(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BNO3/c1-11(2)15(20)19-13-8-9-14(12(3)10-13)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3,(H,19,20)
InChIKeyNQRXGWVXGMUDEN-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.89
Rot. Bonds3

About 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (PubChem CID 171392933) has the molecular formula C17H26BNO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
PubChem CID171392933
Molecular FormulaC17H26BNO3
Molecular Weight303.21 g/mol
Exact Mass303.20
IUPAC Name2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCc1cc(NC(=O)C(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BNO3/c1-11(2)15(20)19-13-8-9-14(12(3)10-13)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3,(H,19,20)
InChIKeyNQRXGWVXGMUDEN-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 66715578
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 67119347
2-methyl-4-(2-methylpropanoylamino)benzoate
CID 22303277
2-methyl-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 50896215
1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea
CID 138991696
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131323291
N-[3-(aminomethyl)-4-methylphenyl]-2-methylpropanamide
CID 82507167
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methylpropanamide
CID 34169606

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (CID 171392933) is 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is Cc1cc(NC(=O)C(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The InChIKey is NQRXGWVXGMUDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3/c1-11(2)15(20)19-13-8-9-14(12(3)10-13)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3,(H,19,20).
What are the key properties of 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide has a molecular weight of 303.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is sourced from PubChem (CID 171392933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).