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

C22H30N4O — CID 118292414

IUPAC2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
SMILESCC(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C22H30N4O/c1-17(27)25-11-8-22(7-10-23,9-12-25)26-15-18(16-26)14-24-21-13-20(21)19-5-3-2-4-6-19/h2-6,18,20-21,24H,7-9,11-16H2,1H3
InChIKeyJIGFNRMEKAMQDW-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.36
Rot. Bonds6

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

2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 118292414) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
PubChem CID118292414
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
SMILESCC(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C22H30N4O/c1-17(27)25-11-8-22(7-10-23,9-12-25)26-15-18(16-26)14-24-21-13-20(21)19-5-3-2-4-6-19/h2-6,18,20-21,24H,7-9,11-16H2,1H3
InChIKeyJIGFNRMEKAMQDW-UHFFFAOYSA-N
XLogP2.36
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile (CID 118292414) is 2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile is CC(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1.
What is the InChIKey of 2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
The InChIKey is JIGFNRMEKAMQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-17(27)25-11-8-22(7-10-23,9-12-25)26-15-18(16-26)14-24-21-13-20(21)19-5-3-2-4-6-19/h2-6,18,20-21,24H,7-9,11-16H2,1H3.
What are the key properties of 2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 366.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 118292414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).