2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C21H33N3 — CID 176615878

IUPAC2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1CC2CC1CN2C1CCN(c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3/c1-21(2,3)16-5-7-17(8-6-16)23-11-9-18(10-12-23)24-15-19-13-20(24)14-22(19)4/h5-8,18-20H,9-15H2,1-4H3
InChIKeyNJFJQBPQUCSXEP-UHFFFAOYSA-N
MW327.52 g/mol
LogP3.34
Rot. Bonds2

About 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176615878) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176615878
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1CC2CC1CN2C1CCN(c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3/c1-21(2,3)16-5-7-17(8-6-16)23-11-9-18(10-12-23)24-15-19-13-20(24)14-22(19)4/h5-8,18-20H,9-15H2,1-4H3
InChIKeyNJFJQBPQUCSXEP-UHFFFAOYSA-N
XLogP3.34
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 176615878) is 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1CC2CC1CN2C1CCN(c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is NJFJQBPQUCSXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-21(2,3)16-5-7-17(8-6-16)23-11-9-18(10-12-23)24-15-19-13-20(24)14-22(19)4/h5-8,18-20H,9-15H2,1-4H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 327.52 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176615878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).