methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide

C16H34IN3O2 — CID 110979152

IUPACmethyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC)NCCC(C)C.I
InChIInChI=1S/C16H33N3O2.HI/c1-5-17-16(19-13-11-14(2)3)18-12-9-7-6-8-10-15(20)21-4;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyCLCBYJKGVLHSIS-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.33
Rot. Bonds11

About methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide

methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide (PubChem CID 110979152) has the molecular formula C16H34IN3O2 and a molecular weight of 427.37 g/mol. Its IUPAC name is methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
PubChem CID110979152
Molecular FormulaC16H34IN3O2
Molecular Weight427.37 g/mol
Exact Mass427.17
IUPAC Namemethyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC)NCCC(C)C.I
InChIInChI=1S/C16H33N3O2.HI/c1-5-17-16(19-13-11-14(2)3)18-12-9-7-6-8-10-15(20)21-4;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyCLCBYJKGVLHSIS-UHFFFAOYSA-N
XLogP3.33
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.33
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-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
methyl 5-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]pentanoate
CID 111203144
methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate
CID 111173701
methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide
CID 111665531
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111691760
methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide
CID 136921872
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide (CID 110979152) is methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide is CCN/C(=N\CCCCCCC(=O)OC)NCCC(C)C.I.
What is the InChIKey of methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide?
The InChIKey is CLCBYJKGVLHSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2.HI/c1-5-17-16(19-13-11-14(2)3)18-12-9-7-6-8-10-15(20)21-4;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide?
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide has a molecular weight of 427.37 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 110979152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).