(2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine

C23H45N3 — CID 45482166

IUPAC(2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine
SMILESCCC(C)[C@@H](CNC)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1
InChIInChI=1S/C23H45N3/c1-6-18(4)22(15-24-5)26-12-11-25(23(16-26)17(2)3)10-9-21-14-19-7-8-20(21)13-19/h17-24H,6-16H2,1-5H3/t18?,19?,20?,21?,22-,23+/m1/s1
InChIKeyRJHIDTUVERQXBY-VNEVMUOGSA-N
MW363.63 g/mol
LogP4.09
Rot. Bonds9

About (2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine

(2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine (PubChem CID 45482166) has the molecular formula C23H45N3 and a molecular weight of 363.63 g/mol. Its IUPAC name is (2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine.

Molecular Properties

Compound Name(2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine
PubChem CID45482166
Molecular FormulaC23H45N3
Molecular Weight363.63 g/mol
Exact Mass363.36
IUPAC Name(2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine
SMILESCCC(C)[C@@H](CNC)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1
InChIInChI=1S/C23H45N3/c1-6-18(4)22(15-24-5)26-12-11-25(23(16-26)17(2)3)10-9-21-14-19-7-8-20(21)13-19/h17-24H,6-16H2,1-5H3/t18?,19?,20?,21?,22-,23+/m1/s1
InChIKeyRJHIDTUVERQXBY-VNEVMUOGSA-N
XLogP4.09
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 54.09
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-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine?
The IUPAC name of (2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine (CID 45482166) is (2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine.
What is the SMILES notation for (2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine?
The canonical SMILES for (2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine is CCC(C)[C@@H](CNC)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1.
What is the InChIKey of (2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine?
The InChIKey is RJHIDTUVERQXBY-VNEVMUOGSA-N. The full InChI is InChI=1S/C23H45N3/c1-6-18(4)22(15-24-5)26-12-11-25(23(16-26)17(2)3)10-9-21-14-19-7-8-20(21)13-19/h17-24H,6-16H2,1-5H3/t18?,19?,20?,21?,22-,23+/m1/s1.
What are the key properties of (2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine?
(2S)-2-[(3R)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine has a molecular weight of 363.63 g/mol, XLogP of 4.09, 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-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N,3-dimethylpentan-1-amine is sourced from PubChem (CID 45482166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).