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

C29H38N2 — CID 25006786

IUPAC1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C29H38N2/c1-2-30-12-14-31(15-13-30)27-10-8-26(9-11-27)28(25-6-4-3-5-7-25)29-19-22-16-23(20-29)18-24(17-22)21-29/h3-11,22-24,28H,2,12-21H2,1H3
InChIKeyYVRGGVNLKYVRQU-UHFFFAOYSA-N
MW414.64 g/mol
LogP6.18
Rot. Bonds5

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

1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine (PubChem CID 25006786) has the molecular formula C29H38N2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine
PubChem CID25006786
Molecular FormulaC29H38N2
Molecular Weight414.64 g/mol
Exact Mass414.30
IUPAC Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C29H38N2/c1-2-30-12-14-31(15-13-30)27-10-8-26(9-11-27)28(25-6-4-3-5-7-25)29-19-22-16-23(20-29)18-24(17-22)21-29/h3-11,22-24,28H,2,12-21H2,1H3
InChIKeyYVRGGVNLKYVRQU-UHFFFAOYSA-N
XLogP6.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 56.18
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-ethylpiperazine?
The IUPAC name of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine (CID 25006786) is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine?
The canonical SMILES for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine is CCN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine?
The InChIKey is YVRGGVNLKYVRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2/c1-2-30-12-14-31(15-13-30)27-10-8-26(9-11-27)28(25-6-4-3-5-7-25)29-19-22-16-23(20-29)18-24(17-22)21-29/h3-11,22-24,28H,2,12-21H2,1H3.
What are the key properties of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine?
1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-ethylpiperazine has a molecular weight of 414.64 g/mol, XLogP of 6.18, 5 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-ethylpiperazine is sourced from PubChem (CID 25006786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).