methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide

C13H24IN3O2 — CID 136921872

IUPACmethyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide
SMILESC#CCN/C(=N/CCCCCC(=O)OC)NCC.I
InChIInChI=1S/C13H23N3O2.HI/c1-4-10-15-13(14-5-2)16-11-8-6-7-9-12(17)18-3;/h1H,5-11H2,2-3H3,(H2,14,15,16);1H
InChIKeyBJTCZOVNOPHIJU-UHFFFAOYSA-N
MW381.26 g/mol
LogP1.53
Rot. Bonds8

About methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide

methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide (PubChem CID 136921872) has the molecular formula C13H24IN3O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide
PubChem CID136921872
Molecular FormulaC13H24IN3O2
Molecular Weight381.26 g/mol
Exact Mass381.09
IUPAC Namemethyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide
SMILESC#CCN/C(=N/CCCCCC(=O)OC)NCC.I
InChIInChI=1S/C13H23N3O2.HI/c1-4-10-15-13(14-5-2)16-11-8-6-7-9-12(17)18-3;/h1H,5-11H2,2-3H3,(H2,14,15,16);1H
InChIKeyBJTCZOVNOPHIJU-UHFFFAOYSA-N
XLogP1.53
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 51.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
CID 136922065
ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate
CID 136921989
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111825927
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
methyl 5-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]pentanoate
CID 111203144

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide (CID 136921872) is methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide is C#CCN/C(=N/CCCCCC(=O)OC)NCC.I.
What is the InChIKey of methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide?
The InChIKey is BJTCZOVNOPHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.HI/c1-4-10-15-13(14-5-2)16-11-8-6-7-9-12(17)18-3;/h1H,5-11H2,2-3H3,(H2,14,15,16);1H.
What are the key properties of methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide?
methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide has a molecular weight of 381.26 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide is sourced from PubChem (CID 136921872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).