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

C21H29N3 — CID 147696699

IUPAC2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCN1CC(CC#N)(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H29N3/c1-23-15-21(16-23,9-10-22)24-11-7-17(8-12-24)13-19-14-20(19)18-5-3-2-4-6-18/h2-6,17,19-20H,7-9,11-16H2,1H3/t19-,20?/m1/s1
InChIKeyGSARISPZWPIIFE-FIWHBWSRSA-N
MW323.48 g/mol
LogP3.49
Rot. Bonds5

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

2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 147696699) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID147696699
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCN1CC(CC#N)(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H29N3/c1-23-15-21(16-23,9-10-22)24-11-7-17(8-12-24)13-19-14-20(19)18-5-3-2-4-6-18/h2-6,17,19-20H,7-9,11-16H2,1H3/t19-,20?/m1/s1
InChIKeyGSARISPZWPIIFE-FIWHBWSRSA-N
XLogP3.49
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile
CID 157415161
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid
CID 153073506
2-[1-(morpholine-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 149075238
2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
CID 148642409
2-[1-(oxolane-3-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 152867198
2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile
CID 159505067
methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
CID 118292371
3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 150748393
1-(2-methoxyethyl)-4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine
CID 149331751
4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile
CID 118292480
1-benzyl-4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine
CID 173472767

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 147696699) is 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is CN1CC(CC#N)(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GSARISPZWPIIFE-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H29N3/c1-23-15-21(16-23,9-10-22)24-11-7-17(8-12-24)13-19-14-20(19)18-5-3-2-4-6-18/h2-6,17,19-20H,7-9,11-16H2,1H3/t19-,20?/m1/s1.
What are the key properties of 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 323.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 147696699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).