methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate

C19H18N4O3 — CID 90229466

IUPACmethyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\N)N/N=C/c2cc3ccccc3o2)cc1
InChIInChI=1S/C19H18N4O3/c1-25-18(24)14-8-6-13(7-9-14)11-21-19(20)23-22-12-16-10-15-4-2-3-5-17(15)26-16/h2-10,12H,11H2,1H3,(H3,20,21,23)/b22-12+
InChIKeyWGIBSILJKFPWDM-WSDLNYQXSA-N
MW350.38 g/mol
LogP2.66
Rot. Bonds5

About methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate

methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate (PubChem CID 90229466) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate
PubChem CID90229466
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Namemethyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\N)N/N=C/c2cc3ccccc3o2)cc1
InChIInChI=1S/C19H18N4O3/c1-25-18(24)14-8-6-13(7-9-14)11-21-19(20)23-22-12-16-10-15-4-2-3-5-17(15)26-16/h2-10,12H,11H2,1H3,(H3,20,21,23)/b22-12+
InChIKeyWGIBSILJKFPWDM-WSDLNYQXSA-N
XLogP2.66
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate (CID 90229466) is methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate is COC(=O)c1ccc(C/N=C(\N)N/N=C/c2cc3ccccc3o2)cc1.
What is the InChIKey of methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate?
The InChIKey is WGIBSILJKFPWDM-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-25-18(24)14-8-6-13(7-9-14)11-21-19(20)23-22-12-16-10-15-4-2-3-5-17(15)26-16/h2-10,12H,11H2,1H3,(H3,20,21,23)/b22-12+.
What are the key properties of methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate?
methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate is sourced from PubChem (CID 90229466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).