2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile

C14H19N3O — CID 82118336

IUPAC2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile
SMILESCCOc1ccc(N2CCN(CC#N)CC2)cc1
InChIInChI=1S/C14H19N3O/c1-2-18-14-5-3-13(4-6-14)17-11-9-16(8-7-15)10-12-17/h3-6H,2,8-12H2,1H3
InChIKeyMCQRNJMWYMVMCT-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile

2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile (PubChem CID 82118336) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile
PubChem CID82118336
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile
SMILESCCOc1ccc(N2CCN(CC#N)CC2)cc1
InChIInChI=1S/C14H19N3O/c1-2-18-14-5-3-13(4-6-14)17-11-9-16(8-7-15)10-12-17/h3-6H,2,8-12H2,1H3
InChIKeyMCQRNJMWYMVMCT-UHFFFAOYSA-N
XLogP1.73
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile
CID 94280400
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
2-[4-(6-amino-3-pyridinyl)piperazin-1-yl]acetonitrile
CID 43461956
2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 94287158
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 3809225
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 8591755
3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile
CID 117012910
(1R)-1-(4-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 95104653
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
N-(2-cyanophenyl)-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113113758
4-(4-ethoxyphenyl)-N-ethyl-N-methylpiperazine-1-sulfonamide
CID 167248237

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile (CID 82118336) is 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile is CCOc1ccc(N2CCN(CC#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile?
The InChIKey is MCQRNJMWYMVMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-18-14-5-3-13(4-6-14)17-11-9-16(8-7-15)10-12-17/h3-6H,2,8-12H2,1H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile?
2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 82118336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).