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

C22H31N5O — CID 118297894

IUPAC2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H31N5O/c1-24-21(28)14-26-15-22(16-26,9-10-23)27-11-7-18(8-12-27)25-20-13-19(20)17-5-3-2-4-6-17/h2-6,18-20,25H,7-9,11-16H2,1H3,(H,24,28)/t19?,20-/m1/s1
InChIKeyKLWGXIYQXBIWJD-GFOWMXPYSA-N
MW381.52 g/mol
LogP1.31
Rot. Bonds7

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

2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide (PubChem CID 118297894) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide
PubChem CID118297894
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H31N5O/c1-24-21(28)14-26-15-22(16-26,9-10-23)27-11-7-18(8-12-27)25-20-13-19(20)17-5-3-2-4-6-17/h2-6,18-20,25H,7-9,11-16H2,1H3,(H,24,28)/t19?,20-/m1/s1
InChIKeyKLWGXIYQXBIWJD-GFOWMXPYSA-N
XLogP1.31
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Phenethyl-N'-(2,2,6,6-tetramethyl-piperidin-4-yl)-oxalamide
CID 1875372
1-[2-(1,1-Dimethyl-2-phenyl-ethylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 11781105
3-({2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-(3-fluorophenyl)cyclopropyl]butanamide
CID 44565488
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,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide
CID 44565238
3-({2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-phenylcyclopropyl]butanamide
CID 44565466
3-({2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-(4-fluorophenyl)cyclopropyl]butanamide
CID 44565467
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-(4-phenylphenyl)cyclopropyl]amino]ethanone
CID 67370445
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide (CID 118297894) is 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide is CNC(=O)CN1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide?
The InChIKey is KLWGXIYQXBIWJD-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-24-21(28)14-26-15-22(16-26,9-10-23)27-11-7-18(8-12-27)25-20-13-19(20)17-5-3-2-4-6-17/h2-6,18-20,25H,7-9,11-16H2,1H3,(H,24,28)/t19?,20-/m1/s1.
What are the key properties of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide?
2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N-methylacetamide has a molecular weight of 381.52 g/mol, XLogP of 1.31, 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]-N-methylacetamide is sourced from PubChem (CID 118297894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).