3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide

C23H24N2O2 — CID 90429534

IUPAC3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide
SMILESCCOc1ccc(C#Cc2ccc(CC(C)NC(=O)CCC#N)cc2)cc1
InChIInChI=1S/C23H24N2O2/c1-3-27-22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)17-18(2)25-23(26)5-4-16-24/h8-15,18H,3-5,17H2,1-2H3,(H,25,26)
InChIKeyUMDLBXDJGGRFNU-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.84
Rot. Bonds7

About 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide

3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide (PubChem CID 90429534) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide.

Molecular Properties

Compound Name3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide
PubChem CID90429534
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide
SMILESCCOc1ccc(C#Cc2ccc(CC(C)NC(=O)CCC#N)cc2)cc1
InChIInChI=1S/C23H24N2O2/c1-3-27-22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)17-18(2)25-23(26)5-4-16-24/h8-15,18H,3-5,17H2,1-2H3,(H,25,26)
InChIKeyUMDLBXDJGGRFNU-UHFFFAOYSA-N
XLogP3.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide?
The IUPAC name of 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide (CID 90429534) is 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide.
What is the SMILES notation for 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide?
The canonical SMILES for 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide is CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)CCC#N)cc2)cc1.
What is the InChIKey of 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide?
The InChIKey is UMDLBXDJGGRFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-3-27-22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)17-18(2)25-23(26)5-4-16-24/h8-15,18H,3-5,17H2,1-2H3,(H,25,26).
What are the key properties of 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide?
3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide has a molecular weight of 360.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide is sourced from PubChem (CID 90429534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).