(4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone

C25H31N3O2 — CID 118290835

IUPAC(4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone
SMILESO=C(N1CCC(O)(c2ccccc2)CC1)N1CC(CNC2CC2c2ccccc2)C1
InChIInChI=1S/C25H31N3O2/c29-24(27-13-11-25(30,12-14-27)21-9-5-2-6-10-21)28-17-19(18-28)16-26-23-15-22(23)20-7-3-1-4-8-20/h1-10,19,22-23,26,30H,11-18H2
InChIKeyCHMTVVVUSLEWPW-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.17
Rot. Bonds5

About (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone

(4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone (PubChem CID 118290835) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone
PubChem CID118290835
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone
SMILESO=C(N1CCC(O)(c2ccccc2)CC1)N1CC(CNC2CC2c2ccccc2)C1
InChIInChI=1S/C25H31N3O2/c29-24(27-13-11-25(30,12-14-27)21-9-5-2-6-10-21)28-17-19(18-28)16-26-23-15-22(23)20-7-3-1-4-8-20/h1-10,19,22-23,26,30H,11-18H2
InChIKeyCHMTVVVUSLEWPW-UHFFFAOYSA-N
XLogP3.17
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone?
The IUPAC name of (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone (CID 118290835) is (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone?
The canonical SMILES for (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone is O=C(N1CCC(O)(c2ccccc2)CC1)N1CC(CNC2CC2c2ccccc2)C1.
What is the InChIKey of (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone?
The InChIKey is CHMTVVVUSLEWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c29-24(27-13-11-25(30,12-14-27)21-9-5-2-6-10-21)28-17-19(18-28)16-26-23-15-22(23)20-7-3-1-4-8-20/h1-10,19,22-23,26,30H,11-18H2.
What are the key properties of (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone?
(4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone has a molecular weight of 405.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-phenylpiperidin-1-yl)-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 118290835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).