2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide

C21H29N5O — CID 118292249

IUPAC2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CC(N)=O)C1
InChIInChI=1S/C21H29N5O/c22-9-8-21(14-25(15-21)13-20(23)27)26-10-6-17(7-11-26)24-19-12-18(19)16-4-2-1-3-5-16/h1-5,17-19,24H,6-8,10-15H2,(H2,23,27)/t18-,19+/m0/s1
InChIKeyJXCHKGWNLZVMEZ-RBUKOAKNSA-N
MW367.50 g/mol
LogP1.05
Rot. Bonds7

About 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide

2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide (PubChem CID 118292249) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide
PubChem CID118292249
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CC(N)=O)C1
InChIInChI=1S/C21H29N5O/c22-9-8-21(14-25(15-21)13-20(23)27)26-10-6-17(7-11-26)24-19-12-18(19)16-4-2-1-3-5-16/h1-5,17-19,24H,6-8,10-15H2,(H2,23,27)/t18-,19+/m0/s1
InChIKeyJXCHKGWNLZVMEZ-RBUKOAKNSA-N
XLogP1.05
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide?
The IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide (CID 118292249) is 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide?
The canonical SMILES for 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide is N#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CC(N)=O)C1.
What is the InChIKey of 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide?
The InChIKey is JXCHKGWNLZVMEZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H29N5O/c22-9-8-21(14-25(15-21)13-20(23)27)26-10-6-17(7-11-26)24-19-12-18(19)16-4-2-1-3-5-16/h1-5,17-19,24H,6-8,10-15H2,(H2,23,27)/t18-,19+/m0/s1.
What are the key properties of 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide?
2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide has a molecular weight of 367.50 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide is sourced from PubChem (CID 118292249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).