(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one

C29H34N2O2 — CID 92685129

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N2O2/c1-4-26(33-27-17-11-12-22(2)23(27)3)29(32)31-20-18-30(19-21-31)28(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-17,26,28H,4,18-21H2,1-3H3/t26-/m0/s1
InChIKeyCLTQCETXPRHVKT-SANMLTNESA-N
MW442.60 g/mol
LogP5.39
Rot. Bonds7

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one

(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one (PubChem CID 92685129) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
PubChem CID92685129
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N2O2/c1-4-26(33-27-17-11-12-22(2)23(27)3)29(32)31-20-18-30(19-21-31)28(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-17,26,28H,4,18-21H2,1-3H3/t26-/m0/s1
InChIKeyCLTQCETXPRHVKT-SANMLTNESA-N
XLogP5.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one
CID 17150689
(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 99131307
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 99958556
(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 94019570
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one (CID 92685129) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one is CC[C@H](Oc1cccc(C)c1C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one?
The InChIKey is CLTQCETXPRHVKT-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N2O2/c1-4-26(33-27-17-11-12-22(2)23(27)3)29(32)31-20-18-30(19-21-31)28(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-17,26,28H,4,18-21H2,1-3H3/t26-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one has a molecular weight of 442.60 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one is sourced from PubChem (CID 92685129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).