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

C21H29N5O — CID 118297899

IUPAC2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)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-/m1/s1
InChIKeyJXCHKGWNLZVMEZ-MUMRKEEXSA-N
MW367.50 g/mol
LogP1.05
Rot. Bonds7

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

2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide (PubChem CID 118297899) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide
PubChem CID118297899
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)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-/m1/s1
InChIKeyJXCHKGWNLZVMEZ-MUMRKEEXSA-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

Analyze 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide with MolForge

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
CID 67379019
3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
CID 118290227
3-({2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-phenylcyclopropyl]butanamide
CID 44565466
1-(4-ethylpiperazin-1-yl)-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
CID 67378515
2-[[(1S,2R)-2-phenylcyclopropyl]amino]-N-(piperidin-4-ylmethyl)acetamide
CID 90654145
N-[1-(dimethylamino)propan-2-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetamide
CID 90654146
3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 90654156
4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 90654157
US9994546, Example 102
CID 118297864
(2R,5S)-1-(2-(1-benzylcyclobutylamino)acetyl)pyrrolidine-2,5-dicarbonitrile
CID 11516000
US10300051, Example 1
CID 118290246
US9670210, Example 12 1-[(3-{[(trans-2-Phenylcyclopropyl)amino]methyl}azetidin-1-yl)carbonyl]piperidine-4-carbonitrile
CID 118290801

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide?
The IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide (CID 118297899) is 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide?
The canonical SMILES for 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(CC(N)=O)C1.
What is the InChIKey of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide?
The InChIKey is JXCHKGWNLZVMEZ-MUMRKEEXSA-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-/m1/s1.
What are the key properties of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide?
2-[3-(cyanomethyl)-3-[4-[[(1R)-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)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide is sourced from PubChem (CID 118297899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).