1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one

C17H26N2O2 — CID 119471180

IUPAC1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
SMILESCC1CNCCN1C(=O)CCCOCCc1ccccc1
InChIInChI=1S/C17H26N2O2/c1-15-14-18-10-11-19(15)17(20)8-5-12-21-13-9-16-6-3-2-4-7-16/h2-4,6-7,15,18H,5,8-14H2,1H3
InChIKeyFWEFTCXTMZKLTK-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.85
Rot. Bonds7

About 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one

1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one (PubChem CID 119471180) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one.

Molecular Properties

Compound Name1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
PubChem CID119471180
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
SMILESCC1CNCCN1C(=O)CCCOCCc1ccccc1
InChIInChI=1S/C17H26N2O2/c1-15-14-18-10-11-19(15)17(20)8-5-12-21-13-9-16-6-3-2-4-7-16/h2-4,6-7,15,18H,5,8-14H2,1H3
InChIKeyFWEFTCXTMZKLTK-UHFFFAOYSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 82705112
1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 119577753
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
1-[4-(2-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119470130
3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82705117
1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 95787920
1-(2-methylpiperazin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119472033
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 97023983
3-phenyl-1-(2-propan-2-ylpiperazin-1-yl)propan-1-one
CID 82246033
1-(2-methylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 81478715
3-(3-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297475

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one?
The IUPAC name of 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one (CID 119471180) is 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one.
What is the SMILES notation for 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one?
The canonical SMILES for 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one is CC1CNCCN1C(=O)CCCOCCc1ccccc1.
What is the InChIKey of 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one?
The InChIKey is FWEFTCXTMZKLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-15-14-18-10-11-19(15)17(20)8-5-12-21-13-9-16-6-3-2-4-7-16/h2-4,6-7,15,18H,5,8-14H2,1H3.
What are the key properties of 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one?
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one has a molecular weight of 290.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one is sourced from PubChem (CID 119471180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).