ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate

C20H21N3O2 — CID 163677076

IUPACethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc([C@H](CC)n3ccnc3)nc2)cc1
InChIInChI=1S/C20H21N3O2/c1-3-19(23-12-11-21-14-23)18-10-9-17(13-22-18)15-5-7-16(8-6-15)20(24)25-4-2/h5-14,19H,3-4H2,1-2H3/t19-/m0/s1
InChIKeyJHPAMYFLHJEQSJ-IBGZPJMESA-N
MW335.41 g/mol
LogP4.12
Rot. Bonds6

About ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate

ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate (PubChem CID 163677076) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate
PubChem CID163677076
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Nameethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc([C@H](CC)n3ccnc3)nc2)cc1
InChIInChI=1S/C20H21N3O2/c1-3-19(23-12-11-21-14-23)18-10-9-17(13-22-18)15-5-7-16(8-6-15)20(24)25-4-2/h5-14,19H,3-4H2,1-2H3/t19-/m0/s1
InChIKeyJHPAMYFLHJEQSJ-IBGZPJMESA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-imidazol-1-ylpropyl)-5-(2-methoxyphenyl)pyridine
CID 71548383
1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate
CID 160788794
ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
ethyl 6-butan-2-ylpyridine-3-carboxylate
CID 143474264
ethyl 2-(6-propan-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 165166467
ethyl 4-(3-hydroxy-4-pyridinyl)benzoate
CID 58941031
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate
CID 54557825
ethyl 4-(5-hydroxy-2-pyridinyl)benzoate
CID 53229560
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate?
The IUPAC name of ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate (CID 163677076) is ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate.
What is the SMILES notation for ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate?
The canonical SMILES for ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2ccc([C@H](CC)n3ccnc3)nc2)cc1.
What is the InChIKey of ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate?
The InChIKey is JHPAMYFLHJEQSJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-19(23-12-11-21-14-23)18-10-9-17(13-22-18)15-5-7-16(8-6-15)20(24)25-4-2/h5-14,19H,3-4H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate?
ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate has a molecular weight of 335.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate is sourced from PubChem (CID 163677076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).