1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine

C34H40N2 — CID 70681422

IUPAC1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine
SMILESc1ccc(CN2CCN(c3ccc(C(c4ccccc4)C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1
InChIInChI=1S/C34H40N2/c1-3-7-26(8-4-1)25-35-15-17-36(18-16-35)32-13-11-31(12-14-32)33(30-9-5-2-6-10-30)34-22-27-19-28(23-34)21-29(20-27)24-34/h1-14,27-29,33H,15-25H2
InChIKeyWSPLMIUNFMARHE-UHFFFAOYSA-N
MW476.71 g/mol
LogP7.36
Rot. Bonds6

About 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine

1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine (PubChem CID 70681422) has the molecular formula C34H40N2 and a molecular weight of 476.71 g/mol. Its IUPAC name is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine.

Molecular Properties

Compound Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine
PubChem CID70681422
Molecular FormulaC34H40N2
Molecular Weight476.71 g/mol
Exact Mass476.32
IUPAC Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine
SMILESc1ccc(CN2CCN(c3ccc(C(c4ccccc4)C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1
InChIInChI=1S/C34H40N2/c1-3-7-26(8-4-1)25-35-15-17-36(18-16-35)32-13-11-31(12-14-32)33(30-9-5-2-6-10-30)34-22-27-19-28(23-34)21-29(20-27)24-34/h1-14,27-29,33H,15-25H2
InChIKeyWSPLMIUNFMARHE-UHFFFAOYSA-N
XLogP7.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine?
The IUPAC name of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine (CID 70681422) is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine.
What is the SMILES notation for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine?
The canonical SMILES for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine is c1ccc(CN2CCN(c3ccc(C(c4ccccc4)C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine?
The InChIKey is WSPLMIUNFMARHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2/c1-3-7-26(8-4-1)25-35-15-17-36(18-16-35)32-13-11-31(12-14-32)33(30-9-5-2-6-10-30)34-22-27-19-28(23-34)21-29(20-27)24-34/h1-14,27-29,33H,15-25H2.
What are the key properties of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine?
1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine has a molecular weight of 476.71 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-benzylpiperazine is sourced from PubChem (CID 70681422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).