4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol

C23H37N3O — CID 45482203

IUPAC4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol
SMILESCNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIInChI=1S/C23H37N3O/c1-24-17-22(16-18-3-6-23(27)7-4-18)26-12-10-25(11-13-26)9-8-21-15-19-2-5-20(21)14-19/h3-4,6-7,19-22,24,27H,2,5,8-17H2,1H3/t19?,20?,21?,22-/m1/s1
InChIKeyWSFPEOPUUJFNEF-YMOXTTMHSA-N
MW371.57 g/mol
LogP2.97
Rot. Bonds8

About 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol

4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol (PubChem CID 45482203) has the molecular formula C23H37N3O and a molecular weight of 371.57 g/mol. Its IUPAC name is 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol.

Molecular Properties

Compound Name4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol
PubChem CID45482203
Molecular FormulaC23H37N3O
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC Name4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol
SMILESCNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIInChI=1S/C23H37N3O/c1-24-17-22(16-18-3-6-23(27)7-4-18)26-12-10-25(11-13-26)9-8-21-15-19-2-5-20(21)14-19/h3-4,6-7,19-22,24,27H,2,5,8-17H2,1H3/t19?,20?,21?,22-/m1/s1
InChIKeyWSFPEOPUUJFNEF-YMOXTTMHSA-N
XLogP2.97
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol?
The IUPAC name of 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol (CID 45482203) is 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol.
What is the SMILES notation for 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol?
The canonical SMILES for 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol is CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1.
What is the InChIKey of 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol?
The InChIKey is WSFPEOPUUJFNEF-YMOXTTMHSA-N. The full InChI is InChI=1S/C23H37N3O/c1-24-17-22(16-18-3-6-23(27)7-4-18)26-12-10-25(11-13-26)9-8-21-15-19-2-5-20(21)14-19/h3-4,6-7,19-22,24,27H,2,5,8-17H2,1H3/t19?,20?,21?,22-/m1/s1.
What are the key properties of 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol?
4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol has a molecular weight of 371.57 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]piperazin-1-yl]-3-(methylamino)propyl]phenol is sourced from PubChem (CID 45482203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).