3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C22H25N3O2 — CID 137339173

IUPAC3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CC(=O)N2CCCN(Cc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C22H25N3O2/c1-27-21-8-6-18(7-9-21)15-22(26)25-11-3-10-24(12-13-25)17-20-5-2-4-19(14-20)16-23/h2,4-9,14H,3,10-13,15,17H2,1H3
InChIKeyATMMBWVFKHHTJK-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.84
Rot. Bonds5

About 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 137339173) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID137339173
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CC(=O)N2CCCN(Cc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C22H25N3O2/c1-27-21-8-6-18(7-9-21)15-22(26)25-11-3-10-24(12-13-25)17-20-5-2-4-19(14-20)16-23/h2,4-9,14H,3,10-13,15,17H2,1H3
InChIKeyATMMBWVFKHHTJK-UHFFFAOYSA-N
XLogP2.84
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134706431
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
2-(4-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110398838
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113074066
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 137339173) is 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is COc1ccc(CC(=O)N2CCCN(Cc3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is ATMMBWVFKHHTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-27-21-8-6-18(7-9-21)15-22(26)25-11-3-10-24(12-13-25)17-20-5-2-4-19(14-20)16-23/h2,4-9,14H,3,10-13,15,17H2,1H3.
What are the key properties of 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 363.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 137339173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).