ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

C21H27N3O2 — CID 45251716

IUPACethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(C/C=C/c2ccccc2)CCCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C21H27N3O2/c1-2-26-20(25)21(11-6-10-18-8-4-3-5-9-18)12-7-15-24(17-21)16-19-22-13-14-23-19/h3-6,8-10,13-14H,2,7,11-12,15-17H2,1H3,(H,22,23)/b10-6+
InChIKeyCKEILCDWWWGNPV-UXBLZVDNSA-N
MW353.47 g/mol
LogP3.66
Rot. Bonds7

About ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 45251716) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
PubChem CID45251716
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(C/C=C/c2ccccc2)CCCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C21H27N3O2/c1-2-26-20(25)21(11-6-10-18-8-4-3-5-9-18)12-7-15-24(17-21)16-19-22-13-14-23-19/h3-6,8-10,13-14H,2,7,11-12,15-17H2,1H3,(H,22,23)/b10-6+
InChIKeyCKEILCDWWWGNPV-UXBLZVDNSA-N
XLogP3.66
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
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ethyl (3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
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ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
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ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 25450867
ethyl (3R)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 25450865
ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 45251716) is ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is CCOC(=O)C1(C/C=C/c2ccccc2)CCCN(Cc2ncc[nH]2)C1.
What is the InChIKey of ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The InChIKey is CKEILCDWWWGNPV-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-26-20(25)21(11-6-10-18-8-4-3-5-9-18)12-7-15-24(17-21)16-19-22-13-14-23-19/h3-6,8-10,13-14H,2,7,11-12,15-17H2,1H3,(H,22,23)/b10-6+.
What are the key properties of ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 45251716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).