1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one

C31H38N2O2 — CID 17150689

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1C(C)CC)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H38N2O2/c1-4-24(3)27-18-12-13-19-29(27)35-28(5-2)31(34)33-22-20-32(21-23-33)30(25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-19,24,28,30H,4-5,20-23H2,1-3H3
InChIKeyLOTAKCFIVYMZHC-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.29
Rot. Bonds9

About 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one

1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one (PubChem CID 17150689) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one
PubChem CID17150689
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1C(C)CC)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H38N2O2/c1-4-24(3)27-18-12-13-19-29(27)35-28(5-2)31(34)33-22-20-32(21-23-33)30(25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-19,24,28,30H,4-5,20-23H2,1-3H3
InChIKeyLOTAKCFIVYMZHC-UHFFFAOYSA-N
XLogP6.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 99958556
1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
CID 171155114
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
(2S)-1-(4-methylpiperazin-1-yl)-2-naphthalen-1-yloxybutan-1-one
CID 92684366
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one (CID 17150689) is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one is CCC(Oc1ccccc1C(C)CC)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one?
The InChIKey is LOTAKCFIVYMZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-4-24(3)27-18-12-13-19-29(27)35-28(5-2)31(34)33-22-20-32(21-23-33)30(25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-19,24,28,30H,4-5,20-23H2,1-3H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one has a molecular weight of 470.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one is sourced from PubChem (CID 17150689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).