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

C21H26ClN3O2 — CID 119683428

IUPAC3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C(N)c1ccccc1.Cl
InChIInChI=1S/C21H25N3O2.ClH/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;1H
InChIKeyLDEZIVSWYXKWAX-UHFFFAOYSA-N
MW387.91 g/mol
LogP2.73
Rot. Bonds4

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

3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride (PubChem CID 119683428) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
PubChem CID119683428
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C(N)c1ccccc1.Cl
InChIInChI=1S/C21H25N3O2.ClH/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;1H
InChIKeyLDEZIVSWYXKWAX-UHFFFAOYSA-N
XLogP2.73
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 52.73
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
CID 119683429
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
(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-(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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride (CID 119683428) is 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride is CC(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C(N)c1ccccc1.Cl.
What is the InChIKey of 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride?
The InChIKey is LDEZIVSWYXKWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.ClH/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;1H.
What are the key properties of 3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride?
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 2.73, 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;hydrochloride is sourced from PubChem (CID 119683428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).