(2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine

C17H28N2 — CID 170570052

IUPAC(2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine
SMILESCCc1cc(N2CCN(C)C[C@@H]2C)ccc1C(C)C
InChIInChI=1S/C17H28N2/c1-6-15-11-16(7-8-17(15)13(2)3)19-10-9-18(5)12-14(19)4/h7-8,11,13-14H,6,9-10,12H2,1-5H3/t14-/m0/s1
InChIKeyMKHOOFGHBAKWGC-AWEZNQCLSA-N
MW260.43 g/mol
LogP3.51
Rot. Bonds3

About (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine

(2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine (PubChem CID 170570052) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine.

Molecular Properties

Compound Name(2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine
PubChem CID170570052
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name(2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine
SMILESCCc1cc(N2CCN(C)C[C@@H]2C)ccc1C(C)C
InChIInChI=1S/C17H28N2/c1-6-15-11-16(7-8-17(15)13(2)3)19-10-9-18(5)12-14(19)4/h7-8,11,13-14H,6,9-10,12H2,1-5H3/t14-/m0/s1
InChIKeyMKHOOFGHBAKWGC-AWEZNQCLSA-N
XLogP3.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 170570139
1-[4-(2,4-dimethylpiperazin-1-yl)phenyl]propan-1-one
CID 114086886
2,4-dimethyl-1-[3-(4-methylpiperazin-1-yl)phenyl]piperazine
CID 175508761
(1R)-1-[5-(2,4-dimethylpiperazin-1-yl)-2-pyridinyl]propan-1-ol
CID 114087398
2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile
CID 114086796
5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde
CID 114087226
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
CID 152723286
(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine
CID 58938270
3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline
CID 114086182
1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone
CID 114086882
2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde
CID 114087211
(2R)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 166092276

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine?
The IUPAC name of (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine (CID 170570052) is (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine.
What is the SMILES notation for (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine?
The canonical SMILES for (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine is CCc1cc(N2CCN(C)C[C@@H]2C)ccc1C(C)C.
What is the InChIKey of (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine?
The InChIKey is MKHOOFGHBAKWGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N2/c1-6-15-11-16(7-8-17(15)13(2)3)19-10-9-18(5)12-14(19)4/h7-8,11,13-14H,6,9-10,12H2,1-5H3/t14-/m0/s1.
What are the key properties of (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine?
(2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine has a molecular weight of 260.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine is sourced from PubChem (CID 170570052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).