2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile

C33H48N2O3 — CID 168998342

IUPAC2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
SMILESCCCC(=O)C(CCC)(CCC)c1cc(C#N)ccc1C.CCCCOc1ccc(C(C)(C)C(N)=O)cc1
InChIInChI=1S/C19H27NO.C14H21NO2/c1-5-8-18(21)19(11-6-2,12-7-3)17-13-16(14-20)10-9-15(17)4;1-4-5-10-17-12-8-6-11(7-9-12)14(2,3)13(15)16/h9-10,13H,5-8,11-12H2,1-4H3;6-9H,4-5,10H2,1-3H3,(H2,15,16)
InChIKeyDOQIUVOWWRNYOW-UHFFFAOYSA-N
MW520.76 g/mol
LogP7.70
Rot. Bonds14

About 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile

2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile (PubChem CID 168998342) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
PubChem CID168998342
Molecular FormulaC33H48N2O3
Molecular Weight520.76 g/mol
Exact Mass520.37
IUPAC Name2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
SMILESCCCC(=O)C(CCC)(CCC)c1cc(C#N)ccc1C.CCCCOc1ccc(C(C)(C)C(N)=O)cc1
InChIInChI=1S/C19H27NO.C14H21NO2/c1-5-8-18(21)19(11-6-2,12-7-3)17-13-16(14-20)10-9-15(17)4;1-4-5-10-17-12-8-6-11(7-9-12)14(2,3)13(15)16/h9-10,13H,5-8,11-12H2,1-4H3;6-9H,4-5,10H2,1-3H3,(H2,15,16)
InChIKeyDOQIUVOWWRNYOW-UHFFFAOYSA-N
XLogP7.70
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
CID 168996806
1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane
CID 168997879
4-(4-tert-butylphenoxy)butanamide
CID 82041345
4-decoxybenzonitrile
CID 19021371
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
ethyl 4-[2-(4-cyanophenoxy)ethylamino]butanoate
CID 60687882
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate
CID 143609444
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile?
The IUPAC name of 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile (CID 168998342) is 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile.
What is the SMILES notation for 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile?
The canonical SMILES for 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile is CCCC(=O)C(CCC)(CCC)c1cc(C#N)ccc1C.CCCCOc1ccc(C(C)(C)C(N)=O)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile?
The InChIKey is DOQIUVOWWRNYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.C14H21NO2/c1-5-8-18(21)19(11-6-2,12-7-3)17-13-16(14-20)10-9-15(17)4;1-4-5-10-17-12-8-6-11(7-9-12)14(2,3)13(15)16/h9-10,13H,5-8,11-12H2,1-4H3;6-9H,4-5,10H2,1-3H3,(H2,15,16).
What are the key properties of 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile?
2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile has a molecular weight of 520.76 g/mol, XLogP of 7.70, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile is sourced from PubChem (CID 168998342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).