1-(3-phenoxypropyl)piperazine-2-carbonitrile

C14H19N3O — CID 79085976

IUPAC1-(3-phenoxypropyl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CCCOc1ccccc1
InChIInChI=1S/C14H19N3O/c15-11-13-12-16-7-9-17(13)8-4-10-18-14-5-2-1-3-6-14/h1-3,5-6,13,16H,4,7-10,12H2
InChIKeyWAKJEPPBOXEYCI-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.25
Rot. Bonds5

About 1-(3-phenoxypropyl)piperazine-2-carbonitrile

1-(3-phenoxypropyl)piperazine-2-carbonitrile (PubChem CID 79085976) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(3-phenoxypropyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-phenoxypropyl)piperazine-2-carbonitrile
PubChem CID79085976
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(3-phenoxypropyl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CCCOc1ccccc1
InChIInChI=1S/C14H19N3O/c15-11-13-12-16-7-9-17(13)8-4-10-18-14-5-2-1-3-6-14/h1-3,5-6,13,16H,4,7-10,12H2
InChIKeyWAKJEPPBOXEYCI-UHFFFAOYSA-N
XLogP1.25
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenoxy)ethyl]piperazine-2-carbonitrile
CID 79085130
1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile
CID 79094837
1-(3-phenoxypropyl)-2-propan-2-ylpiperazine
CID 64832939
2-cyclopropyl-1-(3-phenoxypropyl)piperazine
CID 64833541
1-[2-(2-methoxyphenoxy)ethyl]piperazine-2-carbonitrile
CID 79085566
1-(3-phenoxypropyl)piperazine
CID 2760351
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-2-carbonitrile
CID 79085040
1-[2-(trifluoromethoxy)ethyl]piperazine-2-carbonitrile
CID 79086405
1-(2-hydroxyethyl)piperazine-2-carbonitrile
CID 79085109
1-(2-propan-2-yloxyethyl)piperazine-2-carbonitrile
CID 79084934
1-(pyrimidin-2-ylmethyl)piperazine-2-carbonitrile
CID 79086103
1-[3-(4-fluorophenoxy)propyl]-2-methylpiperazine
CID 50999666

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxypropyl)piperazine-2-carbonitrile?
The IUPAC name of 1-(3-phenoxypropyl)piperazine-2-carbonitrile (CID 79085976) is 1-(3-phenoxypropyl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-(3-phenoxypropyl)piperazine-2-carbonitrile?
The canonical SMILES for 1-(3-phenoxypropyl)piperazine-2-carbonitrile is N#CC1CNCCN1CCCOc1ccccc1.
What is the InChIKey of 1-(3-phenoxypropyl)piperazine-2-carbonitrile?
The InChIKey is WAKJEPPBOXEYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-11-13-12-16-7-9-17(13)8-4-10-18-14-5-2-1-3-6-14/h1-3,5-6,13,16H,4,7-10,12H2.
What are the key properties of 1-(3-phenoxypropyl)piperazine-2-carbonitrile?
1-(3-phenoxypropyl)piperazine-2-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxypropyl)piperazine-2-carbonitrile is sourced from PubChem (CID 79085976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).