1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine

C22H30N2 — CID 174744546

IUPAC1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cccc(Cc3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C22H30N2/c1-22(2,3)20-10-8-18(9-11-20)16-19-6-5-7-21(17-19)24-14-12-23(4)13-15-24/h5-11,17H,12-16H2,1-4H3
InChIKeyIYMROJUBSPVSGN-UHFFFAOYSA-N
MW322.50 g/mol
LogP4.33
Rot. Bonds3

About 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine

1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine (PubChem CID 174744546) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine
PubChem CID174744546
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cccc(Cc3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C22H30N2/c1-22(2,3)20-10-8-18(9-11-20)16-19-6-5-7-21(17-19)24-14-12-23(4)13-15-24/h5-11,17H,12-16H2,1-4H3
InChIKeyIYMROJUBSPVSGN-UHFFFAOYSA-N
XLogP4.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine (CID 174744546) is 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine is CN1CCN(c2cccc(Cc3ccc(C(C)(C)C)cc3)c2)CC1.
What is the InChIKey of 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine?
The InChIKey is IYMROJUBSPVSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2/c1-22(2,3)20-10-8-18(9-11-20)16-19-6-5-7-21(17-19)24-14-12-23(4)13-15-24/h5-11,17H,12-16H2,1-4H3.
What are the key properties of 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine?
1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine has a molecular weight of 322.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 174744546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).