2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile

C23H27N3O2 — CID 110350466

IUPAC2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile
SMILESCCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-4-28-21-9-7-19(8-10-21)22(16-24)25-11-13-26(14-12-25)23(27)20-6-5-17(2)18(3)15-20/h5-10,15,22H,4,11-14H2,1-3H3
InChIKeyIWHHOKWRXYYQGI-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.72
Rot. Bonds5

About 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile

2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile (PubChem CID 110350466) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile
PubChem CID110350466
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile
SMILESCCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-4-28-21-9-7-19(8-10-21)22(16-24)25-11-13-26(14-12-25)23(27)20-6-5-17(2)18(3)15-20/h5-10,15,22H,4,11-14H2,1-3H3
InChIKeyIWHHOKWRXYYQGI-UHFFFAOYSA-N
XLogP3.72
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077431
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349415
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
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-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574956
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350242

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile (CID 110350466) is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile is CCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile?
The InChIKey is IWHHOKWRXYYQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-4-28-21-9-7-19(8-10-21)22(16-24)25-11-13-26(14-12-25)23(27)20-6-5-17(2)18(3)15-20/h5-10,15,22H,4,11-14H2,1-3H3.
What are the key properties of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile?
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile is sourced from PubChem (CID 110350466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).