1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine

C21H26N2 — CID 101080306

IUPAC1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine
SMILESCc1ccc(N2CCN([C@H]3C[C@H]3c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2/c1-16-8-9-20(17(2)14-16)22-10-12-23(13-11-22)21-15-19(21)18-6-4-3-5-7-18/h3-9,14,19,21H,10-13,15H2,1-2H3/t19-,21-/m0/s1
InChIKeyMLCLDDWMXHNKER-FPOVZHCZSA-N
MW306.45 g/mol
LogP3.98
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine

1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine (PubChem CID 101080306) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine
PubChem CID101080306
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine
SMILESCc1ccc(N2CCN([C@H]3C[C@H]3c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2/c1-16-8-9-20(17(2)14-16)22-10-12-23(13-11-22)21-15-19(21)18-6-4-3-5-7-18/h3-9,14,19,21H,10-13,15H2,1-2H3/t19-,21-/m0/s1
InChIKeyMLCLDDWMXHNKER-FPOVZHCZSA-N
XLogP3.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine?
The IUPAC name of 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine (CID 101080306) is 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine is Cc1ccc(N2CCN([C@H]3C[C@H]3c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine?
The InChIKey is MLCLDDWMXHNKER-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H26N2/c1-16-8-9-20(17(2)14-16)22-10-12-23(13-11-22)21-15-19(21)18-6-4-3-5-7-18/h3-9,14,19,21H,10-13,15H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine?
1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine has a molecular weight of 306.45 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-4-[(1S,2S)-2-phenylcyclopropyl]piperazine is sourced from PubChem (CID 101080306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).