ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C22H31N3O2 — CID 42290792

IUPACethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(Cc2nccn2CC)C1
InChIInChI=1S/C22H31N3O2/c1-4-25-14-12-23-20(25)16-24-13-8-11-22(17-24,21(26)27-5-2)15-19-10-7-6-9-18(19)3/h6-7,9-10,12,14H,4-5,8,11,13,15-17H2,1-3H3/t22-/m1/s1
InChIKeyCAEIUDTZTYWMGN-JOCHJYFZSA-N
MW369.51 g/mol
LogP3.60
Rot. Bonds7

About ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 42290792) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID42290792
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Nameethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(Cc2nccn2CC)C1
InChIInChI=1S/C22H31N3O2/c1-4-25-14-12-23-20(25)16-24-13-8-11-22(17-24,21(26)27-5-2)15-19-10-7-6-9-18(19)3/h6-7,9-10,12,14H,4-5,8,11,13,15-17H2,1-3H3/t22-/m1/s1
InChIKeyCAEIUDTZTYWMGN-JOCHJYFZSA-N
XLogP3.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
CID 26411319
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 28732748
(3R)-1-[(1-ethylimidazol-2-yl)methyl]-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92604550
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 42286753
ethyl 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 42096266
(3R)-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
CID 95545248
3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 56863920
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861
ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45180150
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 26321946
[2-[(1-ethylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylphenyl)methanone
CID 56755522
ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42462822

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 42290792) is ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(Cc2nccn2CC)C1.
What is the InChIKey of ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is CAEIUDTZTYWMGN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-4-25-14-12-23-20(25)16-24-13-8-11-22(17-24,21(26)27-5-2)15-19-10-7-6-9-18(19)3/h6-7,9-10,12,14H,4-5,8,11,13,15-17H2,1-3H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42290792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).