1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile

C17H25N3O — CID 79094837

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile
SMILESCC(C)(C)c1ccc(OCCN2CCNCC2C#N)cc1
InChIInChI=1S/C17H25N3O/c1-17(2,3)14-4-6-16(7-5-14)21-11-10-20-9-8-19-13-15(20)12-18/h4-7,15,19H,8-11,13H2,1-3H3
InChIKeyVKGNUMJNBFKAFX-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.16
Rot. Bonds4

About 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile

1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile (PubChem CID 79094837) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile
PubChem CID79094837
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile
SMILESCC(C)(C)c1ccc(OCCN2CCNCC2C#N)cc1
InChIInChI=1S/C17H25N3O/c1-17(2,3)14-4-6-16(7-5-14)21-11-10-20-9-8-19-13-15(20)12-18/h4-7,15,19H,8-11,13H2,1-3H3
InChIKeyVKGNUMJNBFKAFX-UHFFFAOYSA-N
XLogP2.16
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-fluorophenoxy)ethyl]piperazine-2-carbonitrile
CID 79085130
1-(3-phenoxypropyl)piperazine-2-carbonitrile
CID 79085976
1-[2-(2-methoxyphenoxy)ethyl]piperazine-2-carbonitrile
CID 79085566
1-[2-(trifluoromethoxy)ethyl]piperazine-2-carbonitrile
CID 79086405
1-(2-propan-2-yloxyethyl)piperazine-2-carbonitrile
CID 79084934
1-(2-cyclopropylethyl)piperazine-2-carbonitrile
CID 79085569
(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine
CID 95656887
1-(2-hydroxy-2-methylpropyl)piperazine-2-carbonitrile
CID 79085872
1-[2-(4-methylpiperazin-1-yl)ethyl]piperazine-2-carbonitrile
CID 82892035
1-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carbonitrile
CID 82868583
1-[2-(4-chlorophenoxy)ethyl]-2-(2-methylpropyl)piperazine
CID 82251821
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile
CID 79085966

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile (CID 79094837) is 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile is CC(C)(C)c1ccc(OCCN2CCNCC2C#N)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile?
The InChIKey is VKGNUMJNBFKAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2,3)14-4-6-16(7-5-14)21-11-10-20-9-8-19-13-15(20)12-18/h4-7,15,19H,8-11,13H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile?
1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79094837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).