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

C30H40N2 — CID 71457596

IUPAC1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C30H40N2/c1-2-31-12-14-32(15-13-31)22-23-8-10-28(11-9-23)29(27-6-4-3-5-7-27)30-19-24-16-25(20-30)18-26(17-24)21-30/h3-11,24-26,29H,2,12-22H2,1H3
InChIKeyGOBMXPRHAMNLFG-UHFFFAOYSA-N
MW428.66 g/mol
LogP6.17
Rot. Bonds6

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

1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine (PubChem CID 71457596) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine
PubChem CID71457596
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C30H40N2/c1-2-31-12-14-32(15-13-31)22-23-8-10-28(11-9-23)29(27-6-4-3-5-7-27)30-19-24-16-25(20-30)18-26(17-24)21-30/h3-11,24-26,29H,2,12-22H2,1H3
InChIKeyGOBMXPRHAMNLFG-UHFFFAOYSA-N
XLogP6.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.17
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]methyl]-4-ethylpiperazine?
The IUPAC name of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine (CID 71457596) is 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine is CCN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine?
The InChIKey is GOBMXPRHAMNLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2/c1-2-31-12-14-32(15-13-31)22-23-8-10-28(11-9-23)29(27-6-4-3-5-7-27)30-19-24-16-25(20-30)18-26(17-24)21-30/h3-11,24-26,29H,2,12-22H2,1H3.
What are the key properties of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine?
1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine has a molecular weight of 428.66 g/mol, XLogP of 6.17, 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]methyl]-4-ethylpiperazine is sourced from PubChem (CID 71457596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).