4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile

C23H27N3O2 — CID 55716173

IUPAC4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)c1ccc(OCC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-18(2)20-6-10-22(11-7-20)28-17-23(27)26-13-3-12-25(14-15-26)21-8-4-19(16-24)5-9-21/h4-11,18H,3,12-15,17H2,1-2H3
InChIKeyQODGCXWRUMNPPL-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.80
Rot. Bonds5

About 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55716173) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55716173
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)c1ccc(OCC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-18(2)20-6-10-22(11-7-20)28-17-23(27)26-13-3-12-25(14-15-26)21-8-4-19(16-24)5-9-21/h4-11,18H,3,12-15,17H2,1-2H3
InChIKeyQODGCXWRUMNPPL-UHFFFAOYSA-N
XLogP3.80
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720577
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
CID 51087251
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carbonitrile
CID 49063748
1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119417235
4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715919
4-(4-cyanophenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 23799232
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 1310661
3-phenoxy-1-[4-(4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one
CID 113076206
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 3161431

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile (CID 55716173) is 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile is CC(C)c1ccc(OCC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is QODGCXWRUMNPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18(2)20-6-10-22(11-7-20)28-17-23(27)26-13-3-12-25(14-15-26)21-8-4-19(16-24)5-9-21/h4-11,18H,3,12-15,17H2,1-2H3.
What are the key properties of 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55716173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).