methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide

C15H24IN3O2 — CID 111086128

IUPACmethyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCCCC(=O)OC)cc1.I
InChIInChI=1S/C15H23N3O2.HI/c1-3-12-7-9-13(10-8-12)18-15(16)17-11-5-4-6-14(19)20-2;/h7-10H,3-6,11H2,1-2H3,(H3,16,17,18);1H
InChIKeyCZPITGDJTOBXAQ-UHFFFAOYSA-N
MW405.28 g/mol
LogP2.94
Rot. Bonds7

About methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide

methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide (PubChem CID 111086128) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
PubChem CID111086128
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Namemethyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCCCC(=O)OC)cc1.I
InChIInChI=1S/C15H23N3O2.HI/c1-3-12-7-9-13(10-8-12)18-15(16)17-11-5-4-6-14(19)20-2;/h7-10H,3-6,11H2,1-2H3,(H3,16,17,18);1H
InChIKeyCZPITGDJTOBXAQ-UHFFFAOYSA-N
XLogP2.94
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
1-(4-ethylphenyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111035813
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate
CID 111037110
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 110028921
1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098586
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027931
2-[7-(dimethylamino)heptyl]-1-(4-ethylphenyl)guanidine
CID 111084905

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide (CID 111086128) is methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide is CCc1ccc(N/C(N)=N/CCCCC(=O)OC)cc1.I.
What is the InChIKey of methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide?
The InChIKey is CZPITGDJTOBXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.HI/c1-3-12-7-9-13(10-8-12)18-15(16)17-11-5-4-6-14(19)20-2;/h7-10H,3-6,11H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide has a molecular weight of 405.28 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111086128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).