N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C17H27BN2O3 — CID 2758502

IUPACN-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C)CCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)14-9-7-8-13(12-14)15(21)19-10-11-20(5)6/h7-9,12H,10-11H2,1-6H3,(H,19,21)
InChIKeyKQUHTIHQDGBEMM-UHFFFAOYSA-N
MW318.23 g/mol
LogP1.28
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 2758502) has the molecular formula C17H27BN2O3 and a molecular weight of 318.23 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID2758502
Molecular FormulaC17H27BN2O3
Molecular Weight318.23 g/mol
Exact Mass318.21
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C)CCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)14-9-7-8-13(12-14)15(21)19-10-11-20(5)6/h7-9,12H,10-11H2,1-6H3,(H,19,21)
InChIKeyKQUHTIHQDGBEMM-UHFFFAOYSA-N
XLogP1.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 2758502) is N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CN(C)CCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is KQUHTIHQDGBEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)14-9-7-8-13(12-14)15(21)19-10-11-20(5)6/h7-9,12H,10-11H2,1-6H3,(H,19,21).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 318.23 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 2758502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).