2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile

C17H21N5O — CID 169338348

IUPAC2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C17H21N5O/c18-13-16(14-19)21-20-15-5-7-17(8-6-15)23-12-11-22-9-3-1-2-4-10-22/h5-8,20H,1-4,9-12H2
InChIKeyMERJZCIKKSSBMF-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.76
Rot. Bonds6

About 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile

2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169338348) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile
PubChem CID169338348
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C17H21N5O/c18-13-16(14-19)21-20-15-5-7-17(8-6-15)23-12-11-22-9-3-1-2-4-10-22/h5-8,20H,1-4,9-12H2
InChIKeyMERJZCIKKSSBMF-UHFFFAOYSA-N
XLogP2.76
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339007
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
CID 100689409
N-[(methylideneamino)methyl]-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 167055048
1-[2-(4-azidophenoxy)ethyl]azepane
CID 150834626
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
N-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 20986071
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
lithium 1-[2-(phenoxy)ethyl]piperidine
CID 57351466
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile (CID 169338348) is 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is MERJZCIKKSSBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c18-13-16(14-19)21-20-15-5-7-17(8-6-15)23-12-11-22-9-3-1-2-4-10-22/h5-8,20H,1-4,9-12H2.
What are the key properties of 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile?
2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 311.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).