2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide

C21H22N2O2 — CID 66647139

IUPAC2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide
SMILESCCC1(c2ccc(-c3ccccc3)c(C#N)c2)CC(C(N)=O)CCO1
InChIInChI=1S/C21H22N2O2/c1-2-21(13-16(20(23)24)10-11-25-21)18-8-9-19(17(12-18)14-22)15-6-4-3-5-7-15/h3-9,12,16H,2,10-11,13H2,1H3,(H2,23,24)
InChIKeyAACLHDXJYCLYDD-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.74
Rot. Bonds4

About 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide

2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide (PubChem CID 66647139) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide
PubChem CID66647139
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide
SMILESCCC1(c2ccc(-c3ccccc3)c(C#N)c2)CC(C(N)=O)CCO1
InChIInChI=1S/C21H22N2O2/c1-2-21(13-16(20(23)24)10-11-25-21)18-8-9-19(17(12-18)14-22)15-6-4-3-5-7-15/h3-9,12,16H,2,10-11,13H2,1H3,(H2,23,24)
InChIKeyAACLHDXJYCLYDD-UHFFFAOYSA-N
XLogP3.74
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide?
The IUPAC name of 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide (CID 66647139) is 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide.
What is the SMILES notation for 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide?
The canonical SMILES for 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide is CCC1(c2ccc(-c3ccccc3)c(C#N)c2)CC(C(N)=O)CCO1.
What is the InChIKey of 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide?
The InChIKey is AACLHDXJYCLYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-21(13-16(20(23)24)10-11-25-21)18-8-9-19(17(12-18)14-22)15-6-4-3-5-7-15/h3-9,12,16H,2,10-11,13H2,1H3,(H2,23,24).
What are the key properties of 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide?
2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide is sourced from PubChem (CID 66647139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).