methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate

C18H17N3O2 — CID 82560938

IUPACmethyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccnc1Cc1cccnc1
InChIInChI=1S/C18H17N3O2/c1-23-18(22)16-7-3-2-6-15(16)13-21-10-9-20-17(21)11-14-5-4-8-19-12-14/h2-10,12H,11,13H2,1H3
InChIKeyPLCASSVQQKIQLJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate

methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate (PubChem CID 82560938) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate
PubChem CID82560938
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Namemethyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccnc1Cc1cccnc1
InChIInChI=1S/C18H17N3O2/c1-23-18(22)16-7-3-2-6-15(16)13-21-10-9-20-17(21)11-14-5-4-8-19-12-14/h2-10,12H,11,13H2,1H3
InChIKeyPLCASSVQQKIQLJ-UHFFFAOYSA-N
XLogP2.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82560948
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82559982
methyl 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzoate
CID 82561053
2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560231
methyl 2-[[2-(3-bromophenyl)imidazol-1-yl]methyl]benzoate
CID 82561345
2-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenol
CID 82559937
N-[[1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42819456
2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82557961
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558661
methyl 2-[(1-ethylimidazol-2-yl)methyl-methylamino]benzoate
CID 62738094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate (CID 82560938) is methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1ccnc1Cc1cccnc1.
What is the InChIKey of methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is PLCASSVQQKIQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-18(22)16-7-3-2-6-15(16)13-21-10-9-20-17(21)11-14-5-4-8-19-12-14/h2-10,12H,11,13H2,1H3.
What are the key properties of methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate?
methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 307.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 82560938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).