4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C23H25N3O3 — CID 31342765

IUPAC4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC(=O)c1ccc(OCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H25N3O3/c1-18(27)21-7-9-22(10-8-21)29-17-23(28)26-12-2-11-25(13-14-26)16-20-5-3-19(15-24)4-6-20/h3-10H,2,11-14,16-17H2,1H3
InChIKeyNRNZIJXEOQRLFL-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.87
Rot. Bonds6

About 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 31342765) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID31342765
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC(=O)c1ccc(OCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H25N3O3/c1-18(27)21-7-9-22(10-8-21)29-17-23(28)26-12-2-11-25(13-14-26)16-20-5-3-19(15-24)4-6-20/h3-10H,2,11-14,16-17H2,1H3
InChIKeyNRNZIJXEOQRLFL-UHFFFAOYSA-N
XLogP2.87
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
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2-[4-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenoxy]acetamide
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4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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CID 37278246
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
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4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 31342765) is 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is CC(=O)c1ccc(OCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is NRNZIJXEOQRLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-18(27)21-7-9-22(10-8-21)29-17-23(28)26-12-2-11-25(13-14-26)16-20-5-3-19(15-24)4-6-20/h3-10H,2,11-14,16-17H2,1H3.
What are the key properties of 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 391.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31342765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).