4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile

C25H26ClN5O — CID 70163134

IUPAC4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncc(CNC3CCCCN(Cc4cccc(Cl)c4)C3=O)[nH]2)cc1
InChIInChI=1S/C25H26ClN5O/c26-21-5-3-4-20(12-21)17-31-11-2-1-6-23(25(31)32)28-15-22-16-29-24(30-22)13-18-7-9-19(14-27)10-8-18/h3-5,7-10,12,16,23,28H,1-2,6,11,13,15,17H2,(H,29,30)
InChIKeyXSLHWKMWISXZAA-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.20
Rot. Bonds7

About 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile

4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile (PubChem CID 70163134) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile
PubChem CID70163134
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncc(CNC3CCCCN(Cc4cccc(Cl)c4)C3=O)[nH]2)cc1
InChIInChI=1S/C25H26ClN5O/c26-21-5-3-4-20(12-21)17-31-11-2-1-6-23(25(31)32)28-15-22-16-29-24(30-22)13-18-7-9-19(14-27)10-8-18/h3-5,7-10,12,16,23,28H,1-2,6,11,13,15,17H2,(H,29,30)
InChIKeyXSLHWKMWISXZAA-UHFFFAOYSA-N
XLogP4.20
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile (CID 70163134) is 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cc2ncc(CNC3CCCCN(Cc4cccc(Cl)c4)C3=O)[nH]2)cc1.
What is the InChIKey of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The InChIKey is XSLHWKMWISXZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c26-21-5-3-4-20(12-21)17-31-11-2-1-6-23(25(31)32)28-15-22-16-29-24(30-22)13-18-7-9-19(14-27)10-8-18/h3-5,7-10,12,16,23,28H,1-2,6,11,13,15,17H2,(H,29,30).
What are the key properties of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile has a molecular weight of 447.97 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 70163134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).