methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate

C20H17N3O2 — CID 101197781

IUPACmethyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate
SMILESCOC(=O)c1ccc(/C=N/C(c2ccccn2)c2ccccn2)cc1
InChIInChI=1S/C20H17N3O2/c1-25-20(24)16-10-8-15(9-11-16)14-23-19(17-6-2-4-12-21-17)18-7-3-5-13-22-18/h2-14,19H,1H3/b23-14+
InChIKeyQOVBDQVCDASAAE-OEAKJJBVSA-N
MW331.38 g/mol
LogP3.47
Rot. Bonds5

About methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate

methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate (PubChem CID 101197781) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate
PubChem CID101197781
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Namemethyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate
SMILESCOC(=O)c1ccc(/C=N/C(c2ccccn2)c2ccccn2)cc1
InChIInChI=1S/C20H17N3O2/c1-25-20(24)16-10-8-15(9-11-16)14-23-19(17-6-2-4-12-21-17)18-7-3-5-13-22-18/h2-14,19H,1H3/b23-14+
InChIKeyQOVBDQVCDASAAE-OEAKJJBVSA-N
XLogP3.47
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1-pyridin-2-ylethoxy)benzoate
CID 68727423
methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate
CID 53473073
methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate
CID 26366500
methyl 4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoate
CID 5400623
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
methyl 3-(1-pyridin-2-ylethylamino)benzoate
CID 43139302
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
CID 134959377
methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
CID 66877242
methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 760472
methyl 4-hydroxy-3-(pyridin-2-ylmethylideneamino)benzoate
CID 136896258
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate?
The IUPAC name of methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate (CID 101197781) is methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate.
What is the SMILES notation for methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate?
The canonical SMILES for methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate is COC(=O)c1ccc(/C=N/C(c2ccccn2)c2ccccn2)cc1.
What is the InChIKey of methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate?
The InChIKey is QOVBDQVCDASAAE-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-25-20(24)16-10-8-15(9-11-16)14-23-19(17-6-2-4-12-21-17)18-7-3-5-13-22-18/h2-14,19H,1H3/b23-14+.
What are the key properties of methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate?
methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate has a molecular weight of 331.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate is sourced from PubChem (CID 101197781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).