methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate

C15H23N3O2 — CID 111086133

IUPACmethyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
SMILESCCc1cccc(N/C(N)=N/CCCCC(=O)OC)c1
InChIInChI=1S/C15H23N3O2/c1-3-12-7-6-8-13(11-12)18-15(16)17-10-5-4-9-14(19)20-2/h6-8,11H,3-5,9-10H2,1-2H3,(H3,16,17,18)
InChIKeyJCELXTCNIMFMKD-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.32
Rot. Bonds7

About methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate

methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate (PubChem CID 111086133) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
PubChem CID111086133
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
SMILESCCc1cccc(N/C(N)=N/CCCCC(=O)OC)c1
InChIInChI=1S/C15H23N3O2/c1-3-12-7-6-8-13(11-12)18-15(16)17-10-5-4-9-14(19)20-2/h6-8,11H,3-5,9-10H2,1-2H3,(H3,16,17,18)
InChIKeyJCELXTCNIMFMKD-UHFFFAOYSA-N
XLogP2.32
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.32
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'}

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Related Compounds

benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 110028921
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine
CID 110029222
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
CID 111810636
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate (CID 111086133) is methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate is CCc1cccc(N/C(N)=N/CCCCC(=O)OC)c1.
What is the InChIKey of methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate?
The InChIKey is JCELXTCNIMFMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-12-7-6-8-13(11-12)18-15(16)17-10-5-4-9-14(19)20-2/h6-8,11H,3-5,9-10H2,1-2H3,(H3,16,17,18).
What are the key properties of methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate?
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate has a molecular weight of 277.37 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate is sourced from PubChem (CID 111086133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).