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

C22H25N3O — CID 51331648

IUPAC4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCCc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O/c1-2-18-8-10-21(11-9-18)22(26)25-13-3-12-24(14-15-25)17-20-6-4-19(16-23)5-7-20/h4-11H,2-3,12-15,17H2,1H3
InChIKeyOITCOUSGIGNGMM-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.47
Rot. Bonds4

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

4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 51331648) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID51331648
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCCc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O/c1-2-18-8-10-21(11-9-18)22(26)25-13-3-12-24(14-15-25)17-20-6-4-19(16-23)5-7-20/h4-11H,2-3,12-15,17H2,1H3
InChIKeyOITCOUSGIGNGMM-UHFFFAOYSA-N
XLogP3.47
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 35137953
4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 31946147
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462
4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 32772147
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755711
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 51331648) is 4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is CCc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is OITCOUSGIGNGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-2-18-8-10-21(11-9-18)22(26)25-13-3-12-24(14-15-25)17-20-6-4-19(16-23)5-7-20/h4-11H,2-3,12-15,17H2,1H3.
What are the key properties of 4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 347.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51331648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).