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

C26H32N4 — CID 118292426

IUPAC2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(Cc2ccccc2)C1
InChIInChI=1S/C26H32N4/c27-14-13-26(19-29(20-26)18-21-7-3-1-4-8-21)30-15-11-23(12-16-30)28-25-17-24(25)22-9-5-2-6-10-22/h1-10,23-25,28H,11-13,15-20H2
InChIKeyYIVORPSROJSZLH-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.76
Rot. Bonds7

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

2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292426) has the molecular formula C26H32N4 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292426
Molecular FormulaC26H32N4
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC Name2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(Cc2ccccc2)C1
InChIInChI=1S/C26H32N4/c27-14-13-26(19-29(20-26)18-21-7-3-1-4-8-21)30-15-11-23(12-16-30)28-25-17-24(25)22-9-5-2-6-10-22/h1-10,23-25,28H,11-13,15-20H2
InChIKeyYIVORPSROJSZLH-UHFFFAOYSA-N
XLogP3.76
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292426) is 2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(Cc2ccccc2)C1.
What is the InChIKey of 2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is YIVORPSROJSZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4/c27-14-13-26(19-29(20-26)18-21-7-3-1-4-8-21)30-15-11-23(12-16-30)28-25-17-24(25)22-9-5-2-6-10-22/h1-10,23-25,28H,11-13,15-20H2.
What are the key properties of 2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 400.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).