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

C22H25N3O3 — CID 110350465

IUPAC2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
SMILESCCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O3/c1-3-28-20-10-4-17(5-11-20)21(16-23)24-12-14-25(15-13-24)22(26)18-6-8-19(27-2)9-7-18/h4-11,21H,3,12-15H2,1-2H3
InChIKeyWLUQUHREAAGSMK-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.12
Rot. Bonds6

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

2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 110350465) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
PubChem CID110350465
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
SMILESCCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O3/c1-3-28-20-10-4-17(5-11-20)21(16-23)24-12-14-25(15-13-24)22(26)18-6-8-19(27-2)9-7-18/h4-11,21H,3,12-15H2,1-2H3
InChIKeyWLUQUHREAAGSMK-UHFFFAOYSA-N
XLogP3.12
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile
CID 110350466
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-(4-ethylphenyl)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350372
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile (CID 110350465) is 2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile is CCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is WLUQUHREAAGSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-28-20-10-4-17(5-11-20)21(16-23)24-12-14-25(15-13-24)22(26)18-6-8-19(27-2)9-7-18/h4-11,21H,3,12-15H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile?
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 379.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110350465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).