ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate

C16H20N2O4 — CID 138514748

IUPACethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1[C@H](C)c1cc(OC)cc(OC)c1
InChIInChI=1S/C16H20N2O4/c1-5-22-16(19)15-9-17-10-18(15)11(2)12-6-13(20-3)8-14(7-12)21-4/h6-11H,5H2,1-4H3/t11-/m1/s1
InChIKeyJETTTZITBCWAQX-LLVKDONJSA-N
MW304.35 g/mol
LogP2.69
Rot. Bonds6

About ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate

ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate (PubChem CID 138514748) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate
PubChem CID138514748
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1[C@H](C)c1cc(OC)cc(OC)c1
InChIInChI=1S/C16H20N2O4/c1-5-22-16(19)15-9-17-10-18(15)11(2)12-6-13(20-3)8-14(7-12)21-4/h6-11H,5H2,1-4H3/t11-/m1/s1
InChIKeyJETTTZITBCWAQX-LLVKDONJSA-N
XLogP2.69
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid
CID 138505747
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate
CID 46930827
ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate
CID 176901619
2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334632
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate
CID 177334561
ethane;ethyl 3-aminoimidazole-4-carboxylate
CID 145329621
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate (CID 138514748) is ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate is CCOC(=O)c1cncn1[C@H](C)c1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate?
The InChIKey is JETTTZITBCWAQX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-5-22-16(19)15-9-17-10-18(15)11(2)12-6-13(20-3)8-14(7-12)21-4/h6-11H,5H2,1-4H3/t11-/m1/s1.
What are the key properties of ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate?
ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 138514748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).