[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone

C18H22N2O4 — CID 95885617

IUPAC[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Oc3ccccc3)o2)C[C@@H]1CCO
InChIInChI=1S/C18H22N2O4/c1-19-10-11-20(13-14(19)9-12-21)18(22)16-7-8-17(24-16)23-15-5-3-2-4-6-15/h2-8,14,21H,9-13H2,1H3/t14-/m0/s1
InChIKeyQQDNHWAAPLSWAV-AWEZNQCLSA-N
MW330.38 g/mol
LogP2.21
Rot. Bonds5

About [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone

[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone (PubChem CID 95885617) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone
PubChem CID95885617
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Oc3ccccc3)o2)C[C@@H]1CCO
InChIInChI=1S/C18H22N2O4/c1-19-10-11-20(13-14(19)9-12-21)18(22)16-7-8-17(24-16)23-15-5-3-2-4-6-15/h2-8,14,21H,9-13H2,1H3/t14-/m0/s1
InChIKeyQQDNHWAAPLSWAV-AWEZNQCLSA-N
XLogP2.21
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-phenoxyfuran-2-yl)methanone
CID 56891178
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone
CID 135098413
(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(5-phenoxyfuran-2-yl)methanone
CID 166216191
[4-(methylamino)piperidin-1-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
CID 119561915
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
CID 120657669
benzyl 1-(5-phenoxyfuran-2-carbonyl)azetidine-3-carboxylate
CID 75450126
(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-(5-phenoxyfuran-2-yl)methanone
CID 56752988
[2-(methylaminomethyl)pyrrolidin-1-yl]-(5-phenoxyfuran-2-yl)methanone
CID 119650375
[2-(methylaminomethyl)pyrrolidin-1-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
CID 119650374
[3-(2-aminoethoxy)phenyl]-[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 126428666
1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone
CID 119416420
[3-(2-ethoxyethoxy)phenyl]-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 135107435

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone?
The IUPAC name of [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone (CID 95885617) is [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone?
The canonical SMILES for [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone is CN1CCN(C(=O)c2ccc(Oc3ccccc3)o2)C[C@@H]1CCO.
What is the InChIKey of [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone?
The InChIKey is QQDNHWAAPLSWAV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-19-10-11-20(13-14(19)9-12-21)18(22)16-7-8-17(24-16)23-15-5-3-2-4-6-15/h2-8,14,21H,9-13H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone?
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone has a molecular weight of 330.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone is sourced from PubChem (CID 95885617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).