methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

C19H25N3O2 — CID 118290275

IUPACmethyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C19H25N3O2/c1-24-18(23)22-11-8-19(7-10-20,9-12-22)14-21-17-13-16(17)15-5-3-2-4-6-15/h2-6,16-17,21H,7-9,11-14H2,1H3
InChIKeyLQTWWZPMYPFAGM-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.89
Rot. Bonds5

About methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 118290275) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
PubChem CID118290275
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Namemethyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C19H25N3O2/c1-24-18(23)22-11-8-19(7-10-20,9-12-22)14-21-17-13-16(17)15-5-3-2-4-6-15/h2-6,16-17,21H,7-9,11-14H2,1H3
InChIKeyLQTWWZPMYPFAGM-UHFFFAOYSA-N
XLogP2.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-3-phenyl-N-((1S,2R)-2-phenylcyclopropyl)piperidine-1-carboxamide
CID 46882917
Carbamic acid, ((4-phenyl-4-piperidinyl)methyl)-, ethyl ester
CID 55146
Azetidin-3-ylmethyl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453452
US10300051, Example 3
CID 118290184
US10300051, Example 5
CID 118290205
(4-{[(trans-2-Phenylcyclopropyl)amino]methyl}piperidin-4-yl)acetonitrile
CID 118290211
US10300051, Example 1
CID 118290246
US9994546, Example 8
CID 118292305
US9994546, Example 22
CID 118292330
US9994546, Example 41
CID 118292370
US9994546, Example 18
CID 118292414
US9670210, Example 102 1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}cyclopropanecarbonitrile
CID 118302750

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (CID 118290275) is methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is COC(=O)N1CCC(CC#N)(CNC2CC2c2ccccc2)CC1.
What is the InChIKey of methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is LQTWWZPMYPFAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-24-18(23)22-11-8-19(7-10-20,9-12-22)14-21-17-13-16(17)15-5-3-2-4-6-15/h2-6,16-17,21H,7-9,11-14H2,1H3.
What are the key properties of methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118290275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).