3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

C21H27N3O — CID 120612183

IUPAC3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O/c22-20-9-5-4-8-19(20)10-11-21(25)24-16-14-23(15-17-24)13-12-18-6-2-1-3-7-18/h1-9H,10-17,22H2
InChIKeySTODWOAWIFKVQK-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.59
Rot. Bonds6

About 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (PubChem CID 120612183) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
PubChem CID120612183
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O/c22-20-9-5-4-8-19(20)10-11-21(25)24-16-14-23(15-17-24)13-12-18-6-2-1-3-7-18/h1-9H,10-17,22H2
InChIKeySTODWOAWIFKVQK-UHFFFAOYSA-N
XLogP2.59
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 107272971
3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120613040
3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 120612307
3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 120612068
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007
4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (CID 120612183) is 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is Nc1ccccc1CCC(=O)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is STODWOAWIFKVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c22-20-9-5-4-8-19(20)10-11-21(25)24-16-14-23(15-17-24)13-12-18-6-2-1-3-7-18/h1-9H,10-17,22H2.
What are the key properties of 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 337.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120612183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).