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

C21H27N3O2 — CID 120613040

IUPAC3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c22-19-9-5-4-6-17(19)10-11-21(26)24-14-12-23(13-15-24)16-20(25)18-7-2-1-3-8-18/h1-9,20,25H,10-16,22H2
InChIKeyUMJWQNZZFDBNGD-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.08
Rot. Bonds6

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

3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one (PubChem CID 120613040) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
PubChem CID120613040
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c22-19-9-5-4-6-17(19)10-11-21(26)24-14-12-23(13-15-24)16-20(25)18-7-2-1-3-8-18/h1-9,20,25H,10-16,22H2
InChIKeyUMJWQNZZFDBNGD-UHFFFAOYSA-N
XLogP2.08
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 95311755
3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95334915
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 107272971
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
1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95344111
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 56802145
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-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one (CID 120613040) is 3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one is Nc1ccccc1CCC(=O)N1CCN(CC(O)c2ccccc2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is UMJWQNZZFDBNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c22-19-9-5-4-6-17(19)10-11-21(26)24-14-12-23(13-15-24)16-20(25)18-7-2-1-3-8-18/h1-9,20,25H,10-16,22H2.
What are the key properties of 3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120613040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).