1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine

C30H40N2 — CID 71459493

IUPAC1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine
SMILESc1ccc(C(c2ccc(CCCN3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C30H40N2/c1-2-6-27(7-3-1)29(30-20-24-17-25(21-30)19-26(18-24)22-30)28-10-8-23(9-11-28)5-4-14-32-15-12-31-13-16-32/h1-3,6-11,24-26,29,31H,4-5,12-22H2
InChIKeyNLPCIAQGLDYVHC-UHFFFAOYSA-N
MW428.66 g/mol
LogP5.87
Rot. Bonds7

About 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine

1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine (PubChem CID 71459493) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine.

Molecular Properties

Compound Name1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine
PubChem CID71459493
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine
SMILESc1ccc(C(c2ccc(CCCN3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C30H40N2/c1-2-6-27(7-3-1)29(30-20-24-17-25(21-30)19-26(18-24)22-30)28-10-8-23(9-11-28)5-4-14-32-15-12-31-13-16-32/h1-3,6-11,24-26,29,31H,4-5,12-22H2
InChIKeyNLPCIAQGLDYVHC-UHFFFAOYSA-N
XLogP5.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine?
The IUPAC name of 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine (CID 71459493) is 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine.
What is the SMILES notation for 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine?
The canonical SMILES for 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine is c1ccc(C(c2ccc(CCCN3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine?
The InChIKey is NLPCIAQGLDYVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2/c1-2-6-27(7-3-1)29(30-20-24-17-25(21-30)19-26(18-24)22-30)28-10-8-23(9-11-28)5-4-14-32-15-12-31-13-16-32/h1-3,6-11,24-26,29,31H,4-5,12-22H2.
What are the key properties of 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine?
1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine has a molecular weight of 428.66 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperazine is sourced from PubChem (CID 71459493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).