4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile

C20H21N3O2 — CID 9415484

IUPAC4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H21N3O2/c1-2-25-19-6-4-3-5-18(19)22-11-13-23(14-12-22)20(24)17-9-7-16(15-21)8-10-17/h3-10H,2,11-14H2,1H3
InChIKeyGYBVYWSTKIXJBW-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.92
Rot. Bonds4

About 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile

4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 9415484) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
PubChem CID9415484
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H21N3O2/c1-2-25-19-6-4-3-5-18(19)22-11-13-23(14-12-22)20(24)17-9-7-16(15-21)8-10-17/h3-10H,2,11-14H2,1H3
InChIKeyGYBVYWSTKIXJBW-UHFFFAOYSA-N
XLogP2.92
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9415328
[4-(2-ethoxyphenyl)piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 9415301
N-(3-cyanophenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113682
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 9415526
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
(2,4-dimethylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415517
[4-(2-ethoxyphenyl)piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9069026
4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10156226
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile (CID 9415484) is 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile is CCOc1ccccc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is GYBVYWSTKIXJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-25-19-6-4-3-5-18(19)22-11-13-23(14-12-22)20(24)17-9-7-16(15-21)8-10-17/h3-10H,2,11-14H2,1H3.
What are the key properties of 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile?
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 9415484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).