4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C29H30N4O — CID 19707482

IUPAC4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCN(Cc1ccc(Oc2ccccc2)cc1)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C29H30N4O/c1-2-3-17-32(20-25-13-15-29(16-14-25)34-28-7-5-4-6-8-28)22-27-19-31-23-33(27)21-26-11-9-24(18-30)10-12-26/h4-16,19,23H,2-3,17,20-22H2,1H3
InChIKeyGWACHMONTKUHBS-UHFFFAOYSA-N
MW450.59 g/mol
LogP6.40
Rot. Bonds11

About 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 19707482) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID19707482
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCN(Cc1ccc(Oc2ccccc2)cc1)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C29H30N4O/c1-2-3-17-32(20-25-13-15-29(16-14-25)34-28-7-5-4-6-8-28)22-27-19-31-23-33(27)21-26-11-9-24(18-30)10-12-26/h4-16,19,23H,2-3,17,20-22H2,1H3
InChIKeyGWACHMONTKUHBS-UHFFFAOYSA-N
XLogP6.40
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 19707482) is 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is CCCCN(Cc1ccc(Oc2ccccc2)cc1)Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is GWACHMONTKUHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-2-3-17-32(20-25-13-15-29(16-14-25)34-28-7-5-4-6-8-28)22-27-19-31-23-33(27)21-26-11-9-24(18-30)10-12-26/h4-16,19,23H,2-3,17,20-22H2,1H3.
What are the key properties of 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 450.59 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[butyl-[(4-phenoxyphenyl)methyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 19707482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).