4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile

C21H31N3O — CID 55703346

IUPAC4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC1CCCCC1OCCN1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H31N3O/c1-18-5-2-3-6-21(18)25-16-15-23-11-4-12-24(14-13-23)20-9-7-19(17-22)8-10-20/h7-10,18,21H,2-6,11-16H2,1H3
InChIKeyCCZJSQQZJLMULQ-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.67
Rot. Bonds5

About 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55703346) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55703346
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC1CCCCC1OCCN1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H31N3O/c1-18-5-2-3-6-21(18)25-16-15-23-11-4-12-24(14-13-23)20-9-7-19(17-22)8-10-20/h7-10,18,21H,2-6,11-16H2,1H3
InChIKeyCCZJSQQZJLMULQ-UHFFFAOYSA-N
XLogP3.67
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-4-propylpiperazine
CID 94827999
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
CID 51087251
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
cyclohexanamine;4-piperidin-1-ylbenzonitrile
CID 144513309
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile
CID 146242772
2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile
CID 86825032
4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102846620

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile (CID 55703346) is 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile is CC1CCCCC1OCCN1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is CCZJSQQZJLMULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-18-5-2-3-6-21(18)25-16-15-23-11-4-12-24(14-13-23)20-9-7-19(17-22)8-10-20/h7-10,18,21H,2-6,11-16H2,1H3.
What are the key properties of 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 341.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55703346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).