2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C16H25N3O2 — CID 79463430

IUPAC2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)COCCN)CC2)c1C
InChIInChI=1S/C16H25N3O2/c1-13-4-3-5-15(14(13)2)18-7-9-19(10-8-18)16(20)12-21-11-6-17/h3-5H,6-12,17H2,1-2H3
InChIKeyPEROPZVDVKLGHF-UHFFFAOYSA-N
MW291.40 g/mol
LogP0.93
Rot. Bonds5

About 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 79463430) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
PubChem CID79463430
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)COCCN)CC2)c1C
InChIInChI=1S/C16H25N3O2/c1-13-4-3-5-15(14(13)2)18-7-9-19(10-8-18)16(20)12-21-11-6-17/h3-5H,6-12,17H2,1-2H3
InChIKeyPEROPZVDVKLGHF-UHFFFAOYSA-N
XLogP0.93
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 112791473
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
2-(2,5-dimethylphenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2709451
2-(2,4-dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 1292697
[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8842541
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 79463430) is 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)COCCN)CC2)c1C.
What is the InChIKey of 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is PEROPZVDVKLGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-4-3-5-15(14(13)2)18-7-9-19(10-8-18)16(20)12-21-11-6-17/h3-5H,6-12,17H2,1-2H3.
What are the key properties of 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 291.40 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 79463430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).