2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide

C27H36N2O3 — CID 176984118

IUPAC2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(N)=O)cc1.CCOc1cc(OC2C(C)(C)CC2(C)C)ccc1C#N
InChIInChI=1S/C17H23NO2.C10H13NO/c1-6-19-14-9-13(8-7-12(14)10-18)20-15-16(2,3)11-17(15,4)5;1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9,15H,6,11H2,1-5H3;3-7H,1-2H3,(H2,11,12)
InChIKeyHWZNEWCTRIYXKO-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.07
Rot. Bonds6

About 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide

2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide (PubChem CID 176984118) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide
PubChem CID176984118
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(N)=O)cc1.CCOc1cc(OC2C(C)(C)CC2(C)C)ccc1C#N
InChIInChI=1S/C17H23NO2.C10H13NO/c1-6-19-14-9-13(8-7-12(14)10-18)20-15-16(2,3)11-17(15,4)5;1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9,15H,6,11H2,1-5H3;3-7H,1-2H3,(H2,11,12)
InChIKeyHWZNEWCTRIYXKO-UHFFFAOYSA-N
XLogP6.07
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176982931
N-[3-(4-cyano-3-ethoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyridine-2-carboxamide;molecular hydrogen
CID 176983973
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171081062
N-[4-(4-cyano-3-ethoxyphenoxy)cyclohexyl]-5-propan-2-ylpyrazine-2-carboxamide
CID 176985768
4-(4-propan-2-ylphenoxy)benzamide
CID 142414866
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
CID 163268180
4-ethoxy-2-propan-2-yloxybenzonitrile
CID 22721205
3-amino-4-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 43376404
4-[2-[bis[(2S)-butan-2-yl]amino]-2-oxoethoxy]benzamide
CID 8566212
4-chloro-2-ethoxybenzonitrile
CID 22721189
[(3R)-3-[[4-(4-cyano-3-ethoxyphenoxy)phenyl]carbamoyl]-2,2-dimethylpentan-3-yl] carbamate
CID 90120435
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide
CID 142409584

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide?
The IUPAC name of 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide (CID 176984118) is 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide.
What is the SMILES notation for 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide?
The canonical SMILES for 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide is CC(C)c1ccc(C(N)=O)cc1.CCOc1cc(OC2C(C)(C)CC2(C)C)ccc1C#N.
What is the InChIKey of 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide?
The InChIKey is HWZNEWCTRIYXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C10H13NO/c1-6-19-14-9-13(8-7-12(14)10-18)20-15-16(2,3)11-17(15,4)5;1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9,15H,6,11H2,1-5H3;3-7H,1-2H3,(H2,11,12).
What are the key properties of 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide?
2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide has a molecular weight of 436.60 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide is sourced from PubChem (CID 176984118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).