ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate

C21H29N3O2 — CID 26411319

IUPACethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2nccn2CC)C1
InChIInChI=1S/C21H29N3O2/c1-3-24-14-12-22-19(24)16-23-13-8-11-21(17-23,20(25)26-4-2)15-18-9-6-5-7-10-18/h5-7,9-10,12,14H,3-4,8,11,13,15-17H2,1-2H3/t21-/m0/s1
InChIKeyTXAVDMMOIRSBPZ-NRFANRHFSA-N
MW355.48 g/mol
LogP3.29
Rot. Bonds7

About ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 26411319) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
PubChem CID26411319
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Nameethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2nccn2CC)C1
InChIInChI=1S/C21H29N3O2/c1-3-24-14-12-22-19(24)16-23-13-8-11-21(17-23,20(25)26-4-2)15-18-9-6-5-7-10-18/h5-7,9-10,12,14H,3-4,8,11,13,15-17H2,1-2H3/t21-/m0/s1
InChIKeyTXAVDMMOIRSBPZ-NRFANRHFSA-N
XLogP3.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42290792
ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 45200747
ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate
CID 45192577
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340
ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 59438066
ethyl 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 42096266
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42217106
ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 45242661
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate
CID 25371111
ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 26408612

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate (CID 26411319) is ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2nccn2CC)C1.
What is the InChIKey of ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is TXAVDMMOIRSBPZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-24-14-12-22-19(24)16-23-13-8-11-21(17-23,20(25)26-4-2)15-18-9-6-5-7-10-18/h5-7,9-10,12,14H,3-4,8,11,13,15-17H2,1-2H3/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 26411319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).