4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile

C22H28N2O2 — CID 158287072

IUPAC4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile
SMILESCCC(C)C#N.CCC(C)c1ccc(C(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C17H19NO2.C5H9N/c1-3-12(2)13-8-10-14(11-9-13)17(20)18-15-6-4-5-7-16(15)19;1-3-5(2)4-6/h4-12,19H,3H2,1-2H3,(H,18,20);5H,3H2,1-2H3
InChIKeyGKXDZWXYJWCPBA-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.71
Rot. Bonds5

About 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile

4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile (PubChem CID 158287072) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile.

Molecular Properties

Compound Name4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile
PubChem CID158287072
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile
SMILESCCC(C)C#N.CCC(C)c1ccc(C(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C17H19NO2.C5H9N/c1-3-12(2)13-8-10-14(11-9-13)17(20)18-15-6-4-5-7-16(15)19;1-3-5(2)4-6/h4-12,19H,3H2,1-2H3,(H,18,20);5H,3H2,1-2H3
InChIKeyGKXDZWXYJWCPBA-UHFFFAOYSA-N
XLogP5.71
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
4-butan-2-ylbenzohydrazide
CID 83386529
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
N-[4-[(2R)-butan-2-yl]-2-hydroxyphenyl]-3,5-dimethoxybenzamide
CID 26788153
4-bromo-N-(4-butan-2-ylphenyl)benzamide
CID 2842671
N-(2-hydroxyphenyl)-4-[(E)-3-methylbut-1-enyl]benzamide
CID 59811493
(2S)-2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2-cyanophenyl)propanamide
CID 7643356
3-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 5224241
4-(aminomethyl)-N-(4-butan-2-ylphenyl)benzamide
CID 43702118
4-butan-2-yl-N-(2-hydroxyethyl)benzamide
CID 18724737
N-(2-butan-2-ylphenyl)-4-(2-sulfamoylphenyl)benzamide
CID 142083128
[4-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]phenyl] acetate
CID 41121356

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile?
The IUPAC name of 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile (CID 158287072) is 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile.
What is the SMILES notation for 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile?
The canonical SMILES for 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile is CCC(C)C#N.CCC(C)c1ccc(C(=O)Nc2ccccc2O)cc1.
What is the InChIKey of 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile?
The InChIKey is GKXDZWXYJWCPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C5H9N/c1-3-12(2)13-8-10-14(11-9-13)17(20)18-15-6-4-5-7-16(15)19;1-3-5(2)4-6/h4-12,19H,3H2,1-2H3,(H,18,20);5H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile?
4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile has a molecular weight of 352.48 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(2-hydroxyphenyl)benzamide;2-methylbutanenitrile is sourced from PubChem (CID 158287072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).