N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C26H29BN2O4 — CID 171836608

IUPACN-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cccc(C(=O)Nc3ccc(OCCc4ccccc4)nc3)c2)OC1(C)C
InChIInChI=1S/C26H29BN2O4/c1-25(2)26(3,4)33-27(32-25)21-12-8-11-20(17-21)24(30)29-22-13-14-23(28-18-22)31-16-15-19-9-6-5-7-10-19/h5-14,17-18H,15-16H2,1-4H3,(H,29,30)
InChIKeyZNAMGBZQJNIBMU-UHFFFAOYSA-N
MW444.34 g/mol
LogP4.25
Rot. Bonds7

About N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 171836608) has the molecular formula C26H29BN2O4 and a molecular weight of 444.34 g/mol. Its IUPAC name is N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID171836608
Molecular FormulaC26H29BN2O4
Molecular Weight444.34 g/mol
Exact Mass444.22
IUPAC NameN-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cccc(C(=O)Nc3ccc(OCCc4ccccc4)nc3)c2)OC1(C)C
InChIInChI=1S/C26H29BN2O4/c1-25(2)26(3,4)33-27(32-25)21-12-8-11-20(17-21)24(30)29-22-13-14-23(28-18-22)31-16-15-19-9-6-5-7-10-19/h5-14,17-18H,15-16H2,1-4H3,(H,29,30)
InChIKeyZNAMGBZQJNIBMU-UHFFFAOYSA-N
XLogP4.25
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-phenylmethoxy-3-pyridinyl)-3-(pyridin-3-ylmethoxy)benzamide
CID 55880084
3-cyano-N-[6-(2-methoxyethoxy)-3-pyridinyl]benzamide
CID 43069880
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 54790774
N-naphthalen-2-yl-3-(2-phenylethoxy)benzamide
CID 17232036
N-[3-(3-methylbutoxy)phenyl]-3-(2-phenylethoxy)benzamide
CID 17134436
N-[4-(butanoylamino)phenyl]-3-(2-phenylethoxy)benzamide
CID 17202577
1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea
CID 13023118
N-(2-phenylpropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175129057
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
N-(4-benzamido-3-methylphenyl)-3-(2-phenylethoxy)benzamide
CID 54781723
3-(2-methylpropoxy)-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17140363

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 171836608) is N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2cccc(C(=O)Nc3ccc(OCCc4ccccc4)nc3)c2)OC1(C)C.
What is the InChIKey of N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is ZNAMGBZQJNIBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2O4/c1-25(2)26(3,4)33-27(32-25)21-12-8-11-20(17-21)24(30)29-22-13-14-23(28-18-22)31-16-15-19-9-6-5-7-10-19/h5-14,17-18H,15-16H2,1-4H3,(H,29,30).
What are the key properties of N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 444.34 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 171836608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).