2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C17H29Cl2N3O2 — CID 119880087

IUPAC2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCC(O)CN1CCN(C(=O)C(N)Cc2ccccc2)CC1C.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-13-11-20(9-8-19(13)12-14(2)21)17(22)16(18)10-15-6-4-3-5-7-15;;/h3-7,13-14,16,21H,8-12,18H2,1-2H3;2*1H
InChIKeyVAKFIUFDFGQBMF-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.31
Rot. Bonds5

About 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119880087) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119880087
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCC(O)CN1CCN(C(=O)C(N)Cc2ccccc2)CC1C.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-13-11-20(9-8-19(13)12-14(2)21)17(22)16(18)10-15-6-4-3-5-7-15;;/h3-7,13-14,16,21H,8-12,18H2,1-2H3;2*1H
InChIKeyVAKFIUFDFGQBMF-UHFFFAOYSA-N
XLogP1.31
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 119880268
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
3-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 119953755
2-amino-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 22610288
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
(2R)-2-amino-3-phenyl-1-[(2S)-2-propan-2-ylthiomorpholin-4-yl]propan-1-one
CID 124569098
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-2-phenylethanone;dihydrochloride
CID 119880157
(1-benzyl-4-methylpiperidin-4-yl)-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]methanone
CID 136530287
2-amino-1-(2-methyl-1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119316813
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 57096305

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119880087) is 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is CC(O)CN1CCN(C(=O)C(N)Cc2ccccc2)CC1C.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is VAKFIUFDFGQBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-13-11-20(9-8-19(13)12-14(2)21)17(22)16(18)10-15-6-4-3-5-7-15;;/h3-7,13-14,16,21H,8-12,18H2,1-2H3;2*1H.
What are the key properties of 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119880087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).