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

C17H25N3O — CID 80555348

IUPAC2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)C(C)(C)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H25N3O/c1-4-9-19-10-12-20(13-11-19)16(21)17(2,3)14-5-7-15(18)8-6-14/h4-8H,1,9-13,18H2,2-3H3
InChIKeyNFUOBDIPGXZXKB-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.88
Rot. Bonds4

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

2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (PubChem CID 80555348) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
PubChem CID80555348
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)C(C)(C)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H25N3O/c1-4-9-19-10-12-20(13-11-19)16(21)17(2,3)14-5-7-15(18)8-6-14/h4-8H,1,9-13,18H2,2-3H3
InChIKeyNFUOBDIPGXZXKB-UHFFFAOYSA-N
XLogP1.88
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (CID 80555348) is 2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one is C=CCN1CCN(C(=O)C(C)(C)c2ccc(N)cc2)CC1.
What is the InChIKey of 2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The InChIKey is NFUOBDIPGXZXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-9-19-10-12-20(13-11-19)16(21)17(2,3)14-5-7-15(18)8-6-14/h4-8H,1,9-13,18H2,2-3H3.
What are the key properties of 2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one has a molecular weight of 287.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 80555348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).