methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate

C19H31N3O3 — CID 111942811

IUPACmethyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCCC(C)C
InChIInChI=1S/C19H31N3O3/c1-6-20-19(21-11-7-8-14(2)3)22-13-15-9-10-17(24-4)16(12-15)18(23)25-5/h9-10,12,14H,6-8,11,13H2,1-5H3,(H2,20,21,22)
InChIKeyDVTJOCCRTJUERR-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.97
Rot. Bonds9

About methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 111942811) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID111942811
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Namemethyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCCC(C)C
InChIInChI=1S/C19H31N3O3/c1-6-20-19(21-11-7-8-14(2)3)22-13-15-9-10-17(24-4)16(12-15)18(23)25-5/h9-10,12,14H,6-8,11,13H2,1-5H3,(H2,20,21,22)
InChIKeyDVTJOCCRTJUERR-UHFFFAOYSA-N
XLogP2.97
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111942810
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111130402
methyl 5-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111180952
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111001437
methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 110965590
methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111905243
methyl 5-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111589385
methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111063803
methyl 5-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111383583
methyl 5-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111961773
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
methyl 5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111876996

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate (CID 111942811) is methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCCC(C)C.
What is the InChIKey of methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is DVTJOCCRTJUERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-6-20-19(21-11-7-8-14(2)3)22-13-15-9-10-17(24-4)16(12-15)18(23)25-5/h9-10,12,14H,6-8,11,13H2,1-5H3,(H2,20,21,22).
What are the key properties of methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 349.48 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111942811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).