[[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate

C13H17N3O3 — CID 2941687

IUPAC[[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate
SMILESCc1ccc(C(N)=NOC(=O)N2CCOCC2)cc1
InChIInChI=1S/C13H17N3O3/c1-10-2-4-11(5-3-10)12(14)15-19-13(17)16-6-8-18-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15)
InChIKeyIFEPVEYUDTWHND-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.08
Rot. Bonds2

About [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate

[[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate (PubChem CID 2941687) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate.

Molecular Properties

Compound Name[[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate
PubChem CID2941687
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name[[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate
SMILESCc1ccc(C(N)=NOC(=O)N2CCOCC2)cc1
InChIInChI=1S/C13H17N3O3/c1-10-2-4-11(5-3-10)12(14)15-19-13(17)16-6-8-18-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15)
InChIKeyIFEPVEYUDTWHND-UHFFFAOYSA-N
XLogP1.08
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate?
The IUPAC name of [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate (CID 2941687) is [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate.
What is the SMILES notation for [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate?
The canonical SMILES for [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate is Cc1ccc(C(N)=NOC(=O)N2CCOCC2)cc1.
What is the InChIKey of [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate?
The InChIKey is IFEPVEYUDTWHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10-2-4-11(5-3-10)12(14)15-19-13(17)16-6-8-18-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15).
What are the key properties of [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate?
[[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-methylphenyl)methylidene]amino] morpholine-4-carboxylate is sourced from PubChem (CID 2941687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).