3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile

C32H33N3O2 — CID 162652954

IUPAC3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile
SMILESCc1c(CN(C)c2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C32H33N3O2/c1-24-29(12-7-13-31(24)27-10-4-3-5-11-27)22-35(2)30-15-14-28(21-34-16-17-36)32(19-30)37-23-26-9-6-8-25(18-26)20-33/h3-15,18-19,34,36H,16-17,21-23H2,1-2H3
InChIKeyMFRKYEGDOLINOU-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.83
Rot. Bonds11

About 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile

3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile (PubChem CID 162652954) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile
PubChem CID162652954
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC Name3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile
SMILESCc1c(CN(C)c2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C32H33N3O2/c1-24-29(12-7-13-31(24)27-10-4-3-5-11-27)22-35(2)30-15-14-28(21-34-16-17-36)32(19-30)37-23-26-9-6-8-25(18-26)20-33/h3-15,18-19,34,36H,16-17,21-23H2,1-2H3
InChIKeyMFRKYEGDOLINOU-UHFFFAOYSA-N
XLogP5.83
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile (CID 162652954) is 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile is Cc1c(CN(C)c2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1.
What is the InChIKey of 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile?
The InChIKey is MFRKYEGDOLINOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-24-29(12-7-13-31(24)27-10-4-3-5-11-27)22-35(2)30-15-14-28(21-34-16-17-36)32(19-30)37-23-26-9-6-8-25(18-26)20-33/h3-15,18-19,34,36H,16-17,21-23H2,1-2H3.
What are the key properties of 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile?
3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile has a molecular weight of 491.64 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 162652954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).