2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile

C21H28N2 — CID 157415161

IUPAC2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(N2CCC(CC3CC3c3ccccc3)CC2)CCC1
InChIInChI=1S/C21H28N2/c22-12-11-21(9-4-10-21)23-13-7-17(8-14-23)15-19-16-20(19)18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-11,13-16H2
InChIKeyBOTHOCAOGVDBCE-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.73
Rot. Bonds5

About 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile

2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile (PubChem CID 157415161) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile
PubChem CID157415161
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(N2CCC(CC3CC3c3ccccc3)CC2)CCC1
InChIInChI=1S/C21H28N2/c22-12-11-21(9-4-10-21)23-13-7-17(8-14-23)15-19-16-20(19)18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-11,13-16H2
InChIKeyBOTHOCAOGVDBCE-UHFFFAOYSA-N
XLogP4.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 147696699
2-[1-[3-[2-(2-phenylcyclopropyl)ethyl]azetidin-1-yl]cyclobutyl]acetonitrile
CID 147803717
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
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid
CID 153073506
2-[1-acetyl-4-[3-[2-(2-phenylcyclopropyl)ethyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
CID 147032843
1-benzyl-4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine
CID 173472767
2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 150748393
3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
2-[3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292326

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile (CID 157415161) is 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile is N#CCC1(N2CCC(CC3CC3c3ccccc3)CC2)CCC1.
What is the InChIKey of 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile?
The InChIKey is BOTHOCAOGVDBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c22-12-11-21(9-4-10-21)23-13-7-17(8-14-23)15-19-16-20(19)18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-11,13-16H2.
What are the key properties of 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile?
2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile has a molecular weight of 308.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 157415161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).