1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine

C22H30N2 — CID 1378393

IUPAC1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine
SMILESCc1ccc(C)c(N2CCN([C@@H](C)CCc3ccccc3)CC2)c1
InChIInChI=1S/C22H30N2/c1-18-9-10-19(2)22(17-18)24-15-13-23(14-16-24)20(3)11-12-21-7-5-4-6-8-21/h4-10,17,20H,11-16H2,1-3H3/t20-/m0/s1
InChIKeyAPILLDVXAWYBIR-FQEVSTJZSA-N
MW322.50 g/mol
LogP4.45
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine

1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine (PubChem CID 1378393) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine
PubChem CID1378393
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine
SMILESCc1ccc(C)c(N2CCN([C@@H](C)CCc3ccccc3)CC2)c1
InChIInChI=1S/C22H30N2/c1-18-9-10-19(2)22(17-18)24-15-13-23(14-16-24)20(3)11-12-21-7-5-4-6-8-21/h4-10,17,20H,11-16H2,1-3H3/t20-/m0/s1
InChIKeyAPILLDVXAWYBIR-FQEVSTJZSA-N
XLogP4.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)-4-[(2S)-4-(4-methoxyphenyl)butan-2-yl]piperazine
CID 7441278
1-(2,4-difluorophenyl)-4-(4-phenylbutan-2-yl)piperazine
CID 123523623
1-(4-fluorophenyl)-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 7047274
1-benzyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1378378
1-ethyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 783939
1-(4-phenylbutan-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846572
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
1-butan-2-yl-4-(2,4-dimethylphenyl)piperazine
CID 173374498
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 8591270
6-[4-[(2S)-4-phenylbutan-2-yl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 95348946
1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901582
1-(2,5-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7441235

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine (CID 1378393) is 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine is Cc1ccc(C)c(N2CCN([C@@H](C)CCc3ccccc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine?
The InChIKey is APILLDVXAWYBIR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2/c1-18-9-10-19(2)22(17-18)24-15-13-23(14-16-24)20(3)11-12-21-7-5-4-6-8-21/h4-10,17,20H,11-16H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine?
1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine has a molecular weight of 322.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[(2S)-4-phenylbutan-2-yl]piperazine is sourced from PubChem (CID 1378393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).