4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile

C22H24ClN3O2 — CID 55720426

IUPAC4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H24ClN3O2/c1-22(2,28-20-10-6-18(23)7-11-20)21(27)26-13-3-12-25(14-15-26)19-8-4-17(16-24)5-9-19/h4-11H,3,12-15H2,1-2H3
InChIKeyXLHQSQSZKWQRMP-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.11
Rot. Bonds4

About 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720426) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720426
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H24ClN3O2/c1-22(2,28-20-10-6-18(23)7-11-20)21(27)26-13-3-12-25(14-15-26)19-8-4-17(16-24)5-9-19/h4-11H,3,12-15H2,1-2H3
InChIKeyXLHQSQSZKWQRMP-UHFFFAOYSA-N
XLogP4.11
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 17335046
5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile
CID 56772590
2-(4-chlorophenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 7551162
2-(4-chlorophenoxy)-2-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]propanamide
CID 17358413
2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399353
4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716173
2-(4-chlorophenoxy)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-methylpropan-1-one
CID 71785134
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 121090175
4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715919
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108755262
4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548837
[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 3602953

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55720426) is 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is XLHQSQSZKWQRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-22(2,28-20-10-6-18(23)7-11-20)21(27)26-13-3-12-25(14-15-26)19-8-4-17(16-24)5-9-19/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 397.91 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).