ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate

C17H23N3O2 — CID 23207432

IUPACethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCN)cc(Cc2ncc[nH]2)c1
InChIInChI=1S/C17H23N3O2/c1-2-22-17(21)4-3-13-9-14(5-6-18)11-15(10-13)12-16-19-7-8-20-16/h7-11H,2-6,12,18H2,1H3,(H,19,20)
InChIKeyAOBCWQBMCWQHOM-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.00
Rot. Bonds8

About ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate

ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate (PubChem CID 23207432) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate
PubChem CID23207432
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nameethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCN)cc(Cc2ncc[nH]2)c1
InChIInChI=1S/C17H23N3O2/c1-2-22-17(21)4-3-13-9-14(5-6-18)11-15(10-13)12-16-19-7-8-20-16/h7-11H,2-6,12,18H2,1H3,(H,19,20)
InChIKeyAOBCWQBMCWQHOM-UHFFFAOYSA-N
XLogP2.00
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Iodo-phenyl)-propionic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10620015
4-(4-Iodo-phenyl)-butyric acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10715857
ethyl 4-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylate
CID 16190387
ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16191071
ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16191340
methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate
CID 155519753
ethyl 3-(3-chlorobenzyl)-1-(1H-imidazol-2-ylmethyl)-3-piperidinecarboxylate
CID 45185802
ethyl 4-(4-chlorobenzyl)-1-(1H-imidazol-2-ylmethyl)-4-piperidinecarboxylate
CID 70743509
N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide
CID 90667228
1H-imidazol-2-yl 2-phenylacetate
CID 54356000
ethyl 1-(1H-imidazol-2-ylmethyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 26402300
ethyl 1-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 28230484

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate (CID 23207432) is ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate is CCOC(=O)CCc1cc(CCN)cc(Cc2ncc[nH]2)c1.
What is the InChIKey of ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate?
The InChIKey is AOBCWQBMCWQHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-2-22-17(21)4-3-13-9-14(5-6-18)11-15(10-13)12-16-19-7-8-20-16/h7-11H,2-6,12,18H2,1H3,(H,19,20).
What are the key properties of ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate?
ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate has a molecular weight of 301.39 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-aminoethyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoate is sourced from PubChem (CID 23207432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).