methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate

C17H27N3O3 — CID 110965590

IUPACmethyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NC(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-7-18-16(20-17(2,3)4)19-11-12-8-9-14(22-5)13(10-12)15(21)23-6/h8-10H,7,11H2,1-6H3,(H2,18,19,20)
InChIKeyBAHGCTZVJLGFPQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.34
Rot. Bonds5

About methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 110965590) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID110965590
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Namemethyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NC(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-7-18-16(20-17(2,3)4)19-11-12-8-9-14(22-5)13(10-12)15(21)23-6/h8-10H,7,11H2,1-6H3,(H2,18,19,20)
InChIKeyBAHGCTZVJLGFPQ-UHFFFAOYSA-N
XLogP2.34
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 5-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111383583
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111130402
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111001437
methyl 5-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111180952
methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111942811
methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111942810
methyl 5-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111589385
methyl 5-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111961773
methyl 5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111900490
methyl 5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111876996
methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111905243
methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111533284

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate (CID 110965590) is methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NC(C)(C)C.
What is the InChIKey of methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is BAHGCTZVJLGFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-7-18-16(20-17(2,3)4)19-11-12-8-9-14(22-5)13(10-12)15(21)23-6/h8-10H,7,11H2,1-6H3,(H2,18,19,20).
What are the key properties of methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 321.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 110965590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).