methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate

C20H17N5O2 — CID 26366500

IUPACmethyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=Nc2ccccn2)c2ccccn2)cc1
InChIInChI=1S/C20H17N5O2/c1-27-20(26)16-10-8-15(9-11-16)14-23-25-19(17-6-2-4-12-21-17)24-18-7-3-5-13-22-18/h2-14H,1H3,(H,22,24,25)/b23-14-
InChIKeyZPEUINHJXMFBRA-UCQKPKSFSA-N
MW359.39 g/mol
LogP2.97
Rot. Bonds5

About methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate (PubChem CID 26366500) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate
PubChem CID26366500
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Namemethyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=Nc2ccccn2)c2ccccn2)cc1
InChIInChI=1S/C20H17N5O2/c1-27-20(26)16-10-8-15(9-11-16)14-23-25-19(17-6-2-4-12-21-17)24-18-7-3-5-13-22-18/h2-14H,1H3,(H,22,24,25)/b23-14-
InChIKeyZPEUINHJXMFBRA-UCQKPKSFSA-N
XLogP2.97
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-nitrophenyl)methylideneamino]-N'-pyridin-2-ylpyridine-2-carboximidamide
CID 5339907
methyl 4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoate
CID 5400623
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-pyridin-2-ylpyridine-2-carboximidamide
CID 135411868
methyl 4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]benzoate
CID 3753828
methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate
CID 101197781
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
methyl 4-[[(2-methoxybenzoyl)hydrazinylidene]methyl]benzoate
CID 3669406
N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide
CID 6879061
methyl 4-[(E)-[(3-chloroquinoxalin-2-yl)hydrazinylidene]methyl]benzoate
CID 56725889
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-N'-pyridin-2-ylpyridine-2-carboximidamide
CID 3097180
N-[4-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
CID 155805407
methyl 4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 2303785

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate (CID 26366500) is methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=Nc2ccccn2)c2ccccn2)cc1.
What is the InChIKey of methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate?
The InChIKey is ZPEUINHJXMFBRA-UCQKPKSFSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-27-20(26)16-10-8-15(9-11-16)14-23-25-19(17-6-2-4-12-21-17)24-18-7-3-5-13-22-18/h2-14H,1H3,(H,22,24,25)/b23-14-.
What are the key properties of methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate has a molecular weight of 359.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 26366500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).