4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide

C23H33N5O — CID 118292254

IUPAC4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C23H33N5O/c1-26(2)22(29)27-12-9-23(8-11-24,10-13-27)28-16-18(17-28)15-25-21-14-20(21)19-6-4-3-5-7-19/h3-7,18,20-21,25H,8-10,12-17H2,1-2H3
InChIKeyNOQVNHUJKIVFEW-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.49
Rot. Bonds6

About 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide

4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide (PubChem CID 118292254) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide
PubChem CID118292254
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C23H33N5O/c1-26(2)22(29)27-12-9-23(8-11-24,10-13-27)28-16-18(17-28)15-25-21-14-20(21)19-6-4-3-5-7-19/h3-7,18,20-21,25H,8-10,12-17H2,1-2H3
InChIKeyNOQVNHUJKIVFEW-UHFFFAOYSA-N
XLogP2.49
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide with MolForge

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Related Compounds

3-methyl-3-phenyl-N-((1S,2R)-2-phenylcyclopropyl)piperidine-1-carboxamide
CID 46882917
N-[(2R,3S)-2,3-diphenylcyclopropyl]piperidine-1-carboxamide
CID 118728606
1-(trans-2-Phenylcyclopropyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49782571
4-ethyl-N-((1R,2S)-2-phenylcyclopropyl)piperazine-1-carboxamide
CID 44418566
N-[(2R,3S)-2,3-diphenylcyclopropyl]-4-methylpiperazine-1-carboxamide
CID 118728607
(2S,3R,4R)-2-cyano-3-[4-(3-fluorophenyl)phenyl]-4-methyl-N-propylazetidine-1-carboxamide
CID 137635190
US9670210, Example 13 Trans-2-phenyl-N-[(1-{[4-(trifluoromethyl)piperidin-1-yl]carbonyl}azetidin-3-yl)methyl]cyclopropanamine
CID 118290847
(2S,3R,4S)-2-(aminomethyl)-4-cyano-3-[4-(3-fluorophenyl)phenyl]-N-propylazetidine-1-carboxamide
CID 137632547
4-benzyl-N-propan-2-ylpiperidine-1-carboxamide
CID 10777770
1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea
CID 90396950
US10300051, Example 3
CID 118290184
US10300051, Example 1
CID 118290246

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide (CID 118292254) is 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide is CN(C)C(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1.
What is the InChIKey of 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide?
The InChIKey is NOQVNHUJKIVFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-26(2)22(29)27-12-9-23(8-11-24,10-13-27)28-16-18(17-28)15-25-21-14-20(21)19-6-4-3-5-7-19/h3-7,18,20-21,25H,8-10,12-17H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide?
4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N,N-dimethyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118292254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).