3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one

C17H25N3O — CID 80549933

IUPAC3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)C(C)C(N)c2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c1-3-9-19-10-12-20(13-11-19)17(21)14(2)16(18)15-7-5-4-6-8-15/h3-8,14,16H,1,9-13,18H2,2H3
InChIKeyCJQRIAAQXTXMFP-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.65
Rot. Bonds5

About 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one

3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (PubChem CID 80549933) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
PubChem CID80549933
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)C(C)C(N)c2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c1-3-9-19-10-12-20(13-11-19)17(21)14(2)16(18)15-7-5-4-6-8-15/h3-8,14,16H,1,9-13,18H2,2H3
InChIKeyCJQRIAAQXTXMFP-UHFFFAOYSA-N
XLogP1.65
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-phenyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 61174513
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119683429
3-amino-2-methyl-3-phenyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 119876007
2-[4-(3-amino-2-methyl-3-phenylpropanoyl)piperazin-1-yl]-N-phenylacetamide
CID 119840848
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428
3-amino-2-methyl-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834099
N-(1-phenylethyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 113103532
4-(3-amino-2-methyl-3-phenylpropanoyl)-N-ethylpiperazine-1-carboxamide
CID 119695716
(2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 104984171
3-amino-2-methyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119840042
2-[4-(3-amino-2-methyl-3-phenylpropanoyl)piperazin-1-yl]-N-benzylacetamide;dihydrochloride
CID 119840173

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (CID 80549933) is 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one is C=CCN1CCN(C(=O)C(C)C(N)c2ccccc2)CC1.
What is the InChIKey of 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The InChIKey is CJQRIAAQXTXMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-9-19-10-12-20(13-11-19)17(21)14(2)16(18)15-7-5-4-6-8-15/h3-8,14,16H,1,9-13,18H2,2H3.
What are the key properties of 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one has a molecular weight of 287.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 80549933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).