N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide

C26H28N4O2 — CID 86903076

IUPACN-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cccc(CNCc2cccc(OCc3ccccc3C#N)c2)c1
InChIInChI=1S/C26H28N4O2/c1-30(2)18-26(31)29-24-11-5-7-20(13-24)16-28-17-21-8-6-12-25(14-21)32-19-23-10-4-3-9-22(23)15-27/h3-14,28H,16-19H2,1-2H3,(H,29,31)
InChIKeyGFPSYIVCTRFZDV-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.93
Rot. Bonds10

About N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide

N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide (PubChem CID 86903076) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide
PubChem CID86903076
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cccc(CNCc2cccc(OCc3ccccc3C#N)c2)c1
InChIInChI=1S/C26H28N4O2/c1-30(2)18-26(31)29-24-11-5-7-20(13-24)16-28-17-21-8-6-12-25(14-21)32-19-23-10-4-3-9-22(23)15-27/h3-14,28H,16-19H2,1-2H3,(H,29,31)
InChIKeyGFPSYIVCTRFZDV-UHFFFAOYSA-N
XLogP3.93
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide (CID 86903076) is N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1cccc(CNCc2cccc(OCc3ccccc3C#N)c2)c1.
What is the InChIKey of N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide?
The InChIKey is GFPSYIVCTRFZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-30(2)18-26(31)29-24-11-5-7-20(13-24)16-28-17-21-8-6-12-25(14-21)32-19-23-10-4-3-9-22(23)15-27/h3-14,28H,16-19H2,1-2H3,(H,29,31).
What are the key properties of N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide?
N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 86903076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).