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

C21H28N4O — CID 118292488

IUPAC2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(=O)N1CC(CC#N)(N2CCC(NC3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H28N4O/c1-16(26)24-14-21(15-24,9-10-22)25-11-7-18(8-12-25)23-20-13-19(20)17-5-3-2-4-6-17/h2-6,18-20,23H,7-9,11-15H2,1H3
InChIKeyCHLWPXFUYDMJHJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.11
Rot. Bonds5

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

2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292488) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292488
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(=O)N1CC(CC#N)(N2CCC(NC3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H28N4O/c1-16(26)24-14-21(15-24,9-10-22)25-11-7-18(8-12-25)23-20-13-19(20)17-5-3-2-4-6-17/h2-6,18-20,23H,7-9,11-15H2,1H3
InChIKeyCHLWPXFUYDMJHJ-UHFFFAOYSA-N
XLogP2.11
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292488) is 2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is CC(=O)N1CC(CC#N)(N2CCC(NC3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CHLWPXFUYDMJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16(26)24-14-21(15-24,9-10-22)25-11-7-18(8-12-25)23-20-13-19(20)17-5-3-2-4-6-17/h2-6,18-20,23H,7-9,11-15H2,1H3.
What are the key properties of 2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 352.48 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).