(2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine

C26H49N3 — CID 45482258

IUPAC(2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine
SMILESCCC(C)[C@@H](CNC)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1
InChIInChI=1S/C26H49N3/c1-6-20(4)24(17-27-5)29-10-9-28(25(18-29)19(2)3)8-7-26-14-21-11-22(15-26)13-23(12-21)16-26/h19-25,27H,6-18H2,1-5H3/t20?,21?,22?,23?,24-,25+,26?/m1/s1
InChIKeyLIYBAVHECOQFTG-LSFUBOAKSA-N
MW403.70 g/mol
LogP4.87
Rot. Bonds9

About (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine

(2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine (PubChem CID 45482258) has the molecular formula C26H49N3 and a molecular weight of 403.70 g/mol. Its IUPAC name is (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine.

Molecular Properties

Compound Name(2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine
PubChem CID45482258
Molecular FormulaC26H49N3
Molecular Weight403.70 g/mol
Exact Mass403.39
IUPAC Name(2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine
SMILESCCC(C)[C@@H](CNC)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1
InChIInChI=1S/C26H49N3/c1-6-20(4)24(17-27-5)29-10-9-28(25(18-29)19(2)3)8-7-26-14-21-11-22(15-26)13-23(12-21)16-26/h19-25,27H,6-18H2,1-5H3/t20?,21?,22?,23?,24-,25+,26?/m1/s1
InChIKeyLIYBAVHECOQFTG-LSFUBOAKSA-N
XLogP4.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine?
The IUPAC name of (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine (CID 45482258) is (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine.
What is the SMILES notation for (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine?
The canonical SMILES for (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine is CCC(C)[C@@H](CNC)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1.
What is the InChIKey of (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine?
The InChIKey is LIYBAVHECOQFTG-LSFUBOAKSA-N. The full InChI is InChI=1S/C26H49N3/c1-6-20(4)24(17-27-5)29-10-9-28(25(18-29)19(2)3)8-7-26-14-21-11-22(15-26)13-23(12-21)16-26/h19-25,27H,6-18H2,1-5H3/t20?,21?,22?,23?,24-,25+,26?/m1/s1.
What are the key properties of (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine?
(2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine has a molecular weight of 403.70 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine is sourced from PubChem (CID 45482258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).