1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one

C17H26N2O2 — CID 124590512

IUPAC1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C17H26N2O2/c1-13-7-4-5-8-16(13)21-10-6-9-17(20)19-11-14(2)18-15(3)12-19/h4-5,7-8,14-15,18H,6,9-12H2,1-3H3/t14-,15+
InChIKeyPCSJAQTYJHSDON-GASCZTMLSA-N
MW290.41 g/mol
LogP2.36
Rot. Bonds5

About 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one (PubChem CID 124590512) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
PubChem CID124590512
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C17H26N2O2/c1-13-7-4-5-8-16(13)21-10-6-9-17(20)19-11-14(2)18-15(3)12-19/h4-5,7-8,14-15,18H,6,9-12H2,1-3H3/t14-,15+
InChIKeyPCSJAQTYJHSDON-GASCZTMLSA-N
XLogP2.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.36
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

1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
CID 127115825
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 115746401
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124589406
1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
CID 119564314
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124589814
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one (CID 124590512) is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one is Cc1ccccc1OCCCC(=O)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The InChIKey is PCSJAQTYJHSDON-GASCZTMLSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-7-4-5-8-16(13)21-10-6-9-17(20)19-11-14(2)18-15(3)12-19/h4-5,7-8,14-15,18H,6,9-12H2,1-3H3/t14-,15+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one?
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 124590512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).