N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine

C22H26BN3O2 — CID 145173153

IUPACN-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
SMILESCN(Cc1ccccc1)c1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C22H26BN3O2/c1-21(2)22(3,4)28-23(27-21)17-11-12-18-19(13-17)24-14-20(25-18)26(5)15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3
InChIKeyKSGMCXSAMTUNCH-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.57
Rot. Bonds4

About N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine

N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine (PubChem CID 145173153) has the molecular formula C22H26BN3O2 and a molecular weight of 375.28 g/mol. Its IUPAC name is N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
PubChem CID145173153
Molecular FormulaC22H26BN3O2
Molecular Weight375.28 g/mol
Exact Mass375.21
IUPAC NameN-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
SMILESCN(Cc1ccccc1)c1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C22H26BN3O2/c1-21(2)22(3,4)28-23(27-21)17-11-12-18-19(13-17)24-14-20(25-18)26(5)15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3
InChIKeyKSGMCXSAMTUNCH-UHFFFAOYSA-N
XLogP3.57
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
CID 145173152
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-naphthyridin-7-amine
CID 167511620
N-[[3-(aminomethyl)phenyl]methyl]-N-methylquinoxalin-2-amine
CID 62358942
2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 71209305
2-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 58529932
6-(6-amino-5-methanimidoylpyrimidin-4-yl)-N-benzyl-N-methylquinoxalin-2-amine
CID 145173141
2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-yl]oxyethanol
CID 142321842
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
6-(6-amino-5-methanimidoylpyrimidin-4-yl)-N-benzyl-N-methylquinoxalin-2-amine;ethane
CID 145173162
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine
CID 75487098
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249464

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?
The IUPAC name of N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine (CID 145173153) is N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine.
What is the SMILES notation for N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?
The canonical SMILES for N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine is CN(Cc1ccccc1)c1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1.
What is the InChIKey of N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?
The InChIKey is KSGMCXSAMTUNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BN3O2/c1-21(2)22(3,4)28-23(27-21)17-11-12-18-19(13-17)24-14-20(25-18)26(5)15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3.
What are the key properties of N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?
N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine has a molecular weight of 375.28 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine is sourced from PubChem (CID 145173153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).