1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine

C21H35N — CID 3051198

IUPAC1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine
SMILESCCC1CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H35N/c1-6-18-11-13-22(14-12-18)16-17(2)15-19-7-9-20(10-8-19)21(3,4)5/h7-10,17-18H,6,11-16H2,1-5H3
InChIKeySQXXSZDXTQXVGB-UHFFFAOYSA-N
MW301.52 g/mol
LogP5.28
Rot. Bonds5

About 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine

1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine (PubChem CID 3051198) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine
PubChem CID3051198
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine
SMILESCCC1CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H35N/c1-6-18-11-13-22(14-12-18)16-17(2)15-19-7-9-20(10-8-19)21(3,4)5/h7-10,17-18H,6,11-16H2,1-5H3
InChIKeySQXXSZDXTQXVGB-UHFFFAOYSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine?
The IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine (CID 3051198) is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine is CCC1CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine?
The InChIKey is SQXXSZDXTQXVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-6-18-11-13-22(14-12-18)16-17(2)15-19-7-9-20(10-8-19)21(3,4)5/h7-10,17-18H,6,11-16H2,1-5H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine?
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine has a molecular weight of 301.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-ethylpiperidine is sourced from PubChem (CID 3051198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).