1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone

C27H30N2O2 — CID 97458623

IUPAC1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)COc3ccccc3)CC2)c1
InChIInChI=1S/C27H30N2O2/c1-21-13-14-22(2)25(19-21)27(23-9-5-3-6-10-23)29-17-15-28(16-18-29)26(30)20-31-24-11-7-4-8-12-24/h3-14,19,27H,15-18,20H2,1-2H3/t27-/m0/s1
InChIKeyDXJGRDLNICXPNI-MHZLTWQESA-N
MW414.55 g/mol
LogP4.62
Rot. Bonds6

About 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 97458623) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID97458623
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)COc3ccccc3)CC2)c1
InChIInChI=1S/C27H30N2O2/c1-21-13-14-22(2)25(19-21)27(23-9-5-3-6-10-23)29-17-15-28(16-18-29)26(30)20-31-24-11-7-4-8-12-24/h3-14,19,27H,15-18,20H2,1-2H3/t27-/m0/s1
InChIKeyDXJGRDLNICXPNI-MHZLTWQESA-N
XLogP4.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95756685
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 126376520
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 97458570
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458564
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458587
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone (CID 97458623) is 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone is Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)COc3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is DXJGRDLNICXPNI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30N2O2/c1-21-13-14-22(2)25(19-21)27(23-9-5-3-6-10-23)29-17-15-28(16-18-29)26(30)20-31-24-11-7-4-8-12-24/h3-14,19,27H,15-18,20H2,1-2H3/t27-/m0/s1.
What are the key properties of 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 414.55 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 97458623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).