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

C18H29N3O3 — CID 111130402

IUPACmethyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCCCCN/C(=N/Cc1ccc(OC)c(C(=O)OC)c1)NCC
InChIInChI=1S/C18H29N3O3/c1-5-7-8-11-20-18(19-6-2)21-13-14-9-10-16(23-3)15(12-14)17(22)24-4/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21)
InChIKeyKECNCSFWAWEVIS-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.73
Rot. Bonds9

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

methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 111130402) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID111130402
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCCCCN/C(=N/Cc1ccc(OC)c(C(=O)OC)c1)NCC
InChIInChI=1S/C18H29N3O3/c1-5-7-8-11-20-18(19-6-2)21-13-14-9-10-16(23-3)15(12-14)17(22)24-4/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21)
InChIKeyKECNCSFWAWEVIS-UHFFFAOYSA-N
XLogP2.73
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.73
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-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

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-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 110965590
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111001437
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-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111180952
methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063804
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111162082
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
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate (CID 111130402) is methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate is CCCCCN/C(=N/Cc1ccc(OC)c(C(=O)OC)c1)NCC.
What is the InChIKey of methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is KECNCSFWAWEVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-5-7-8-11-20-18(19-6-2)21-13-14-9-10-16(23-3)15(12-14)17(22)24-4/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21).
What are the key properties of methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 335.45 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111130402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).