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

C22H25BN2O3 — CID 174115580

IUPAC3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCC1(C)OB(c2ccc(NC(=O)CCc3ccc(C#N)cc3)cc2)OC1(C)C
InChIInChI=1S/C22H25BN2O3/c1-21(2)22(3,4)28-23(27-21)18-10-12-19(13-11-18)25-20(26)14-9-16-5-7-17(15-24)8-6-16/h5-8,10-13H,9,14H2,1-4H3,(H,25,26)
InChIKeyAGKQTBFLYONOFY-UHFFFAOYSA-N
MW376.27 g/mol
LogP3.43
Rot. Bonds5

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

3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (PubChem CID 174115580) has the molecular formula C22H25BN2O3 and a molecular weight of 376.27 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
PubChem CID174115580
Molecular FormulaC22H25BN2O3
Molecular Weight376.27 g/mol
Exact Mass376.20
IUPAC Name3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCC1(C)OB(c2ccc(NC(=O)CCc3ccc(C#N)cc3)cc2)OC1(C)C
InChIInChI=1S/C22H25BN2O3/c1-21(2)22(3,4)28-23(27-21)18-10-12-19(13-11-18)25-20(26)14-9-16-5-7-17(15-24)8-6-16/h5-8,10-13H,9,14H2,1-4H3,(H,25,26)
InChIKeyAGKQTBFLYONOFY-UHFFFAOYSA-N
XLogP3.43
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-cyanophenyl)propanoylamino]benzamide
CID 41484593
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
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
N-(4-cyanophenyl)-3-(4-morpholin-4-ylphenyl)propanamide
CID 110651342
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
2-(4-ethylpiperazin-1-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 91759497
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-(4-cyanophenyl)pentanamide
CID 2162994
N-(4-cyanophenyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanamide
CID 110333736
N,3-bis(4-methylphenyl)propanamide
CID 19220434

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The IUPAC name of 3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (CID 174115580) is 3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is CC1(C)OB(c2ccc(NC(=O)CCc3ccc(C#N)cc3)cc2)OC1(C)C.
What is the InChIKey of 3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The InChIKey is AGKQTBFLYONOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN2O3/c1-21(2)22(3,4)28-23(27-21)18-10-12-19(13-11-18)25-20(26)14-9-16-5-7-17(15-24)8-6-16/h5-8,10-13H,9,14H2,1-4H3,(H,25,26).
What are the key properties of 3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide has a molecular weight of 376.27 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is sourced from PubChem (CID 174115580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).