(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone

C21H26N2O2 — CID 113077431

IUPAC(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-4-25-20-9-7-19(8-10-20)22-11-13-23(14-12-22)21(24)18-6-5-16(2)17(3)15-18/h5-10,15H,4,11-14H2,1-3H3
InChIKeyXECNXWYCNRMLJA-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.66
Rot. Bonds4

About (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone

(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 113077431) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID113077431
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-4-25-20-9-7-19(8-10-20)22-11-13-23(14-12-22)21(24)18-6-5-16(2)17(3)15-18/h5-10,15H,4,11-14H2,1-3H3
InChIKeyXECNXWYCNRMLJA-UHFFFAOYSA-N
XLogP3.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile
CID 110350466
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 94287158
[4-(3-ethoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 129043282
(4-ethoxyphenyl)-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]methanone
CID 136558450
(3,4-dimethylphenyl)-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]methanone
CID 113079974
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535900
6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081763

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone (CID 113077431) is (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is XECNXWYCNRMLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-25-20-9-7-19(8-10-20)22-11-13-23(14-12-22)21(24)18-6-5-16(2)17(3)15-18/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 338.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 113077431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).