2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide

C23H33N5O — CID 118297898

IUPAC2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C23H33N5O/c1-26(2)22(29)15-27-16-23(17-27,10-11-24)28-12-8-19(9-13-28)25-21-14-20(21)18-6-4-3-5-7-18/h3-7,19-21,25H,8-10,12-17H2,1-2H3/t20?,21-/m1/s1
InChIKeyOQJSICAEXOFADJ-BPGUCPLFSA-N
MW395.55 g/mol
LogP1.65
Rot. Bonds7

About 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide

2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide (PubChem CID 118297898) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide
PubChem CID118297898
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C23H33N5O/c1-26(2)22(29)15-27-16-23(17-27,10-11-24)28-12-8-19(9-13-28)25-21-14-20(21)18-6-4-3-5-7-18/h3-7,19-21,25H,8-10,12-17H2,1-2H3/t20?,21-/m1/s1
InChIKeyOQJSICAEXOFADJ-BPGUCPLFSA-N
XLogP1.65
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide (CID 118297898) is 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is OQJSICAEXOFADJ-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H33N5O/c1-26(2)22(29)15-27-16-23(17-27,10-11-24)28-12-8-19(9-13-28)25-21-14-20(21)18-6-4-3-5-7-18/h3-7,19-21,25H,8-10,12-17H2,1-2H3/t20?,21-/m1/s1.
What are the key properties of 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide?
2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 395.55 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 118297898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).