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

C24H34N4O — CID 118297889

IUPAC2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C24H34N4O/c25-11-10-24(17-27(18-24)21-8-14-29-15-9-21)28-12-6-20(7-13-28)26-23-16-22(23)19-4-2-1-3-5-19/h1-5,20-23,26H,6-10,12-18H2/t22?,23-/m1/s1
InChIKeySRPFBOAHKKBKKR-OZAIVSQSSA-N
MW394.56 g/mol
LogP2.74
Rot. Bonds6

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

2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297889) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297889
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C24H34N4O/c25-11-10-24(17-27(18-24)21-8-14-29-15-9-21)28-12-6-20(7-13-28)26-23-16-22(23)19-4-2-1-3-5-19/h1-5,20-23,26H,6-10,12-18H2/t22?,23-/m1/s1
InChIKeySRPFBOAHKKBKKR-OZAIVSQSSA-N
XLogP2.74
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297889) is 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C2CCOCC2)C1.
What is the InChIKey of 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is SRPFBOAHKKBKKR-OZAIVSQSSA-N. The full InChI is InChI=1S/C24H34N4O/c25-11-10-24(17-27(18-24)21-8-14-29-15-9-21)28-12-6-20(7-13-28)26-23-16-22(23)19-4-2-1-3-5-19/h1-5,20-23,26H,6-10,12-18H2/t22?,23-/m1/s1.
What are the key properties of 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 394.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).