3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one

C16H23N3O — CID 107272971

IUPAC3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C16H23N3O/c1-2-9-18-10-12-19(13-11-18)16(20)8-7-14-5-3-4-6-15(14)17/h2-6H,1,7-13,17H2
InChIKeyZYMKOIREUNPZQD-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.53
Rot. Bonds5

About 3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one

3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (PubChem CID 107272971) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
PubChem CID107272971
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C16H23N3O/c1-2-9-18-10-12-19(13-11-18)16(20)8-7-14-5-3-4-6-15(14)17/h2-6H,1,7-13,17H2
InChIKeyZYMKOIREUNPZQD-UHFFFAOYSA-N
XLogP1.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-(4-ethenylpiperidin-1-yl)propan-1-one
CID 120610694
3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
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-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
4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 6468754
2-(2-fluorophenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468034
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
3-(2-aminophenyl)-1-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63162343
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (CID 107272971) is 3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one is C=CCN1CCN(C(=O)CCc2ccccc2N)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The InChIKey is ZYMKOIREUNPZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-9-18-10-12-19(13-11-18)16(20)8-7-14-5-3-4-6-15(14)17/h2-6H,1,7-13,17H2.
What are the key properties of 3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one has a molecular weight of 273.38 g/mol, XLogP of 1.53, 5 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-prop-2-enylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 107272971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).