2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile

C18H24N2O2 — CID 82136819

IUPAC2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile
SMILESCc1ccccc1OCCC(C#N)C(=O)N1CCCCCC1
InChIInChI=1S/C18H24N2O2/c1-15-8-4-5-9-17(15)22-13-10-16(14-19)18(21)20-11-6-2-3-7-12-20/h4-5,8-9,16H,2-3,6-7,10-13H2,1H3
InChIKeyMJUWNZUHHQWWGE-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.31
Rot. Bonds5

About 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile

2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile (PubChem CID 82136819) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile
PubChem CID82136819
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile
SMILESCc1ccccc1OCCC(C#N)C(=O)N1CCCCCC1
InChIInChI=1S/C18H24N2O2/c1-15-8-4-5-9-17(15)22-13-10-16(14-19)18(21)20-11-6-2-3-7-12-20/h4-5,8-9,16H,2-3,6-7,10-13H2,1H3
InChIKeyMJUWNZUHHQWWGE-UHFFFAOYSA-N
XLogP3.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile
CID 82136808
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552
N'-[2-(2-methylphenoxy)ethyl]piperidine-1-carboximidamide
CID 111076365
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016
4-(3-fluorophenoxy)-2-(4-methylpiperidine-1-carbonyl)butanenitrile
CID 82136752
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
cyclobutyl-[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110410080
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile?
The IUPAC name of 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile (CID 82136819) is 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile.
What is the SMILES notation for 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile?
The canonical SMILES for 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile is Cc1ccccc1OCCC(C#N)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile?
The InChIKey is MJUWNZUHHQWWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-15-8-4-5-9-17(15)22-13-10-16(14-19)18(21)20-11-6-2-3-7-12-20/h4-5,8-9,16H,2-3,6-7,10-13H2,1H3.
What are the key properties of 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile?
2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile has a molecular weight of 300.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile is sourced from PubChem (CID 82136819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).