4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C22H29N5O — CID 51350774

IUPAC4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)CC(=O)N1CCCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H29N5O/c1-18(2)12-22(28)26-9-3-8-25(10-11-26)16-21-14-24-17-27(21)15-20-6-4-19(13-23)5-7-20/h4-7,14,17-18H,3,8-12,15-16H2,1-2H3
InChIKeyWSYIJASTKPKQMY-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.88
Rot. Bonds6

About 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 51350774) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID51350774
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)CC(=O)N1CCCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H29N5O/c1-18(2)12-22(28)26-9-3-8-25(10-11-26)16-21-14-24-17-27(21)15-20-6-4-19(13-23)5-7-20/h4-7,14,17-18H,3,8-12,15-16H2,1-2H3
InChIKeyWSYIJASTKPKQMY-UHFFFAOYSA-N
XLogP2.88
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[5-[[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350647
4-[[5-[[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350641
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 10139671
tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054522
2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 142054546
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 142054566
4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 70181137
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054553

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 51350774) is 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is CC(C)CC(=O)N1CCCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is WSYIJASTKPKQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-18(2)12-22(28)26-9-3-8-25(10-11-26)16-21-14-24-17-27(21)15-20-6-4-19(13-23)5-7-20/h4-7,14,17-18H,3,8-12,15-16H2,1-2H3.
What are the key properties of 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 379.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51350774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).