(2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine

C26H41N3 — CID 127053350

IUPAC(2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCNC[C@@H](Cc1ccccc1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H41N3/c1-27-20-25(16-21-5-3-2-4-6-21)29-11-9-28(10-12-29)8-7-26-17-22-13-23(18-26)15-24(14-22)19-26/h2-6,22-25,27H,7-20H2,1H3/t22?,23?,24?,25-,26?/m1/s1
InChIKeyFUBLUDZVNNQZEI-SYQRAZLKSA-N
MW395.64 g/mol
LogP4.04
Rot. Bonds8

About (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine

(2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine (PubChem CID 127053350) has the molecular formula C26H41N3 and a molecular weight of 395.64 g/mol. Its IUPAC name is (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
PubChem CID127053350
Molecular FormulaC26H41N3
Molecular Weight395.64 g/mol
Exact Mass395.33
IUPAC Name(2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCNC[C@@H](Cc1ccccc1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H41N3/c1-27-20-25(16-21-5-3-2-4-6-21)29-11-9-28(10-12-29)8-7-26-17-22-13-23(18-26)15-24(14-22)19-26/h2-6,22-25,27H,7-20H2,1H3/t22?,23?,24?,25-,26?/m1/s1
InChIKeyFUBLUDZVNNQZEI-SYQRAZLKSA-N
XLogP4.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine (CID 127053350) is (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine is CNC[C@@H](Cc1ccccc1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is FUBLUDZVNNQZEI-SYQRAZLKSA-N. The full InChI is InChI=1S/C26H41N3/c1-27-20-25(16-21-5-3-2-4-6-21)29-11-9-28(10-12-29)8-7-26-17-22-13-23(18-26)15-24(14-22)19-26/h2-6,22-25,27H,7-20H2,1H3/t22?,23?,24?,25-,26?/m1/s1.
What are the key properties of (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
(2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 395.64 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 127053350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).