N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide

C27H26N2O4 — CID 55981754

IUPACN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2ccccc2COc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C27H26N2O4/c1-2-32-23-13-9-21(10-14-23)26(30)15-16-27(31)29-25-6-4-3-5-22(25)19-33-24-11-7-20(8-12-24)17-18-28/h3-14H,2,15-17,19H2,1H3,(H,29,31)
InChIKeyUOXMFQQAMXHTIJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.33
Rot. Bonds11

About N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide

N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 55981754) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID55981754
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2ccccc2COc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C27H26N2O4/c1-2-32-23-13-9-21(10-14-23)26(30)15-16-27(31)29-25-6-4-3-5-22(25)19-33-24-11-7-20(8-12-24)17-18-28/h3-14H,2,15-17,19H2,1H3,(H,29,31)
InChIKeyUOXMFQQAMXHTIJ-UHFFFAOYSA-N
XLogP5.33
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4-oxobutanamide
CID 880605
4-(4-ethoxyphenyl)-N-naphthalen-1-yl-4-oxobutanamide
CID 880449
2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide
CID 34752830
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-5-ethylfuran-2-carboxamide
CID 55899603
2-cyano-N-[2-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923594
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 55899981
N-(3-acetamido-2-methylphenyl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 134019287
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide
CID 55899485
4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide
CID 52702742
N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 38169062
N-cyclopropyl-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]benzamide
CID 34279951
N-(2-benzylphenyl)-2-[4-(cyanomethyl)phenoxy]acetamide
CID 55312855

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide (CID 55981754) is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)Nc2ccccc2COc2ccc(CC#N)cc2)cc1.
What is the InChIKey of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is UOXMFQQAMXHTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-2-32-23-13-9-21(10-14-23)26(30)15-16-27(31)29-25-6-4-3-5-22(25)19-33-24-11-7-20(8-12-24)17-18-28/h3-14H,2,15-17,19H2,1H3,(H,29,31).
What are the key properties of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide?
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 442.52 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 55981754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).