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

C22H25N3O — CID 43042573

IUPAC4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25N3O/c1-17-4-9-21(18(2)14-17)22(26)25-11-3-10-24(12-13-25)16-20-7-5-19(15-23)6-8-20/h4-9,14H,3,10-13,16H2,1-2H3
InChIKeyJPOCNFJUDJCDIK-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.52
Rot. Bonds3

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

4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 43042573) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID43042573
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25N3O/c1-17-4-9-21(18(2)14-17)22(26)25-11-3-10-24(12-13-25)16-20-7-5-19(15-23)6-8-20/h4-9,14H,3,10-13,16H2,1-2H3
InChIKeyJPOCNFJUDJCDIK-UHFFFAOYSA-N
XLogP3.52
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279739
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55792009
[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 63395254
4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55469335
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 43042573) is 4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c(C)c1.
What is the InChIKey of 4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is JPOCNFJUDJCDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-17-4-9-21(18(2)14-17)22(26)25-11-3-10-24(12-13-25)16-20-7-5-19(15-23)6-8-20/h4-9,14H,3,10-13,16H2,1-2H3.
What are the key properties of 4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 347.46 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 43042573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).