1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride

C17H29Cl2N3O2 — CID 119879983

IUPAC1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(CC(O)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-18-9-5-8-17(22)20-12-10-19(11-13-20)14-16(21)15-6-3-2-4-7-15;;/h2-4,6-7,16,18,21H,5,8-14H2,1H3;2*1H
InChIKeyNOWWDVWUBJUHBV-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.71
Rot. Bonds7

About 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride

1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (PubChem CID 119879983) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
PubChem CID119879983
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(CC(O)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-18-9-5-8-17(22)20-12-10-19(11-13-20)14-16(21)15-6-3-2-4-7-15;;/h2-4,6-7,16,18,21H,5,8-14H2,1H3;2*1H
InChIKeyNOWWDVWUBJUHBV-UHFFFAOYSA-N
XLogP1.71
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 56802145
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 95311755
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
CID 124744287
1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119874454
3-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982698
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95334915
3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120613040
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazine-1-carbonyl]-N-methylcyclobutane-1-carboxamide
CID 95309707
1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95344111
1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-propoxyethanone
CID 95345396

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (CID 119879983) is 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is CNCCCC(=O)N1CCN(CC(O)c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The InChIKey is NOWWDVWUBJUHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-18-9-5-8-17(22)20-12-10-19(11-13-20)14-16(21)15-6-3-2-4-7-15;;/h2-4,6-7,16,18,21H,5,8-14H2,1H3;2*1H.
What are the key properties of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is sourced from PubChem (CID 119879983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).