2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

C21H30N4O — CID 118297924

IUPAC2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(CCO)C1
InChIInChI=1S/C21H30N4O/c22-9-8-21(15-24(16-21)12-13-26)25-10-6-18(7-11-25)23-20-14-19(20)17-4-2-1-3-5-17/h1-5,18-20,23,26H,6-8,10-16H2/t19?,20-/m1/s1
InChIKeyYGKRJKSCOHXOOF-GFOWMXPYSA-N
MW354.50 g/mol
LogP1.56
Rot. Bonds7

About 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297924) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297924
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(CCO)C1
InChIInChI=1S/C21H30N4O/c22-9-8-21(15-24(16-21)12-13-26)25-10-6-18(7-11-25)23-20-14-19(20)17-4-2-1-3-5-17/h1-5,18-20,23,26H,6-8,10-16H2/t19?,20-/m1/s1
InChIKeyYGKRJKSCOHXOOF-GFOWMXPYSA-N
XLogP1.56
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297924) is 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(CCO)C1.
What is the InChIKey of 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is YGKRJKSCOHXOOF-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H30N4O/c22-9-8-21(15-24(16-21)12-13-26)25-10-6-18(7-11-25)23-20-14-19(20)17-4-2-1-3-5-17/h1-5,18-20,23,26H,6-8,10-16H2/t19?,20-/m1/s1.
What are the key properties of 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 354.50 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).