3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one

C21H25N3O2 — CID 119683429

IUPAC3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
SMILESCC(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C(N)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-16(19(22)17-8-4-2-5-9-17)20(25)23-12-14-24(15-13-23)21(26)18-10-6-3-7-11-18/h2-11,16,19H,12-15,22H2,1H3
InChIKeyKWXFWICHOCAAEC-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.31
Rot. Bonds4

About 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one

3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one (PubChem CID 119683429) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
PubChem CID119683429
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
SMILESCC(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C(N)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-16(19(22)17-8-4-2-5-9-17)20(25)23-12-14-24(15-13-23)21(26)18-10-6-3-7-11-18/h2-11,16,19H,12-15,22H2,1H3
InChIKeyKWXFWICHOCAAEC-UHFFFAOYSA-N
XLogP2.31
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428
3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119710239
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119673047
3-amino-2-methyl-1-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119898947
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 119827962
4-(3-amino-2-methyl-3-phenylpropanoyl)-N-ethylpiperazine-1-carboxamide
CID 119695716
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 80549933
3-amino-2-methyl-3-phenyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 119876007
3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899894
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119827961

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one?
The IUPAC name of 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one (CID 119683429) is 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one.
What is the SMILES notation for 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one?
The canonical SMILES for 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one is CC(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C(N)c1ccccc1.
What is the InChIKey of 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one?
The InChIKey is KWXFWICHOCAAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16(19(22)17-8-4-2-5-9-17)20(25)23-12-14-24(15-13-23)21(26)18-10-6-3-7-11-18/h2-11,16,19H,12-15,22H2,1H3.
What are the key properties of 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one?
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one has a molecular weight of 351.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 119683429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).