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

C21H34N2O3 — CID 97023983

IUPAC1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one
SMILESCOCCN1[C@H](C)CN(C(=O)CCCOCCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C21H34N2O3/c1-18-16-22(17-19(2)23(18)12-15-25-3)21(24)10-7-13-26-14-11-20-8-5-4-6-9-20/h4-6,8-9,18-19H,7,10-17H2,1-3H3/t18-,19+
InChIKeyAJQOOOMTMOFIIQ-KDURUIRLSA-N
MW362.51 g/mol
LogP2.59
Rot. Bonds10

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

1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one (PubChem CID 97023983) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one
PubChem CID97023983
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one
SMILESCOCCN1[C@H](C)CN(C(=O)CCCOCCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C21H34N2O3/c1-18-16-22(17-19(2)23(18)12-15-25-3)21(24)10-7-13-26-14-11-20-8-5-4-6-9-20/h4-6,8-9,18-19H,7,10-17H2,1-3H3/t18-,19+
InChIKeyAJQOOOMTMOFIIQ-KDURUIRLSA-N
XLogP2.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629087
1-(2-methyl-6-phenylmorpholin-4-yl)-4-(2-phenylethoxy)butan-1-one
CID 47914931
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 119577753
3-(4-methoxyphenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110602191
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
CID 119471180
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3,3-diphenylpropan-1-one
CID 110290192
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 110354446
(3S)-1-[4-(2-phenylethoxy)butanoyl]piperidine-3-carboxamide
CID 95382682
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110629136
2-(3-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110662498

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one?
The IUPAC name of 1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one (CID 97023983) is 1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one.
What is the SMILES notation for 1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one?
The canonical SMILES for 1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one is COCCN1[C@H](C)CN(C(=O)CCCOCCc2ccccc2)C[C@@H]1C.
What is the InChIKey of 1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one?
The InChIKey is AJQOOOMTMOFIIQ-KDURUIRLSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-18-16-22(17-19(2)23(18)12-15-25-3)21(24)10-7-13-26-14-11-20-8-5-4-6-9-20/h4-6,8-9,18-19H,7,10-17H2,1-3H3/t18-,19+.
What are the key properties of 1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one?
1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one has a molecular weight of 362.51 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one is sourced from PubChem (CID 97023983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).