ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate

C23H32N4O2 — CID 118292330

IUPACethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C23H32N4O2/c1-2-29-22(28)26-12-9-23(8-11-24,10-13-26)27-16-18(17-27)15-25-21-14-20(21)19-6-4-3-5-7-19/h3-7,18,20-21,25H,2,8-10,12-17H2,1H3
InChIKeyJPTGAPQWKGYFGD-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.97
Rot. Bonds7

About ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate

ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 118292330) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID118292330
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Nameethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C23H32N4O2/c1-2-29-22(28)26-12-9-23(8-11-24,10-13-26)27-16-18(17-27)15-25-21-14-20(21)19-6-4-3-5-7-19/h3-7,18,20-21,25H,2,8-10,12-17H2,1H3
InChIKeyJPTGAPQWKGYFGD-UHFFFAOYSA-N
XLogP2.97
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(1-Methylpiperidin-4-yl)methyl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453447
Azetidin-3-ylmethyl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453452
US10300051, Example 2
CID 118290275
US9670210, Example 12 1-[(3-{[(trans-2-Phenylcyclopropyl)amino]methyl}azetidin-1-yl)carbonyl]piperidine-4-carbonitrile
CID 118290801
US9994546, Example 24
CID 118292251
US9994546, Example 23
CID 118292254
US9994546, Example 17
CID 118292291
US9994546, Example 16
CID 118292301
US9994546, Example 8
CID 118292305
US9994546, Example 41
CID 118292370
US9994546, Example 18
CID 118292414
US9994546, Example 6
CID 118292488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate (CID 118292330) is ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1.
What is the InChIKey of ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is JPTGAPQWKGYFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-2-29-22(28)26-12-9-23(8-11-24,10-13-26)27-16-18(17-27)15-25-21-14-20(21)19-6-4-3-5-7-19/h3-7,18,20-21,25H,2,8-10,12-17H2,1H3.
What are the key properties of ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate?
ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 396.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118292330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).