tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide

C17H36IN3O3 — CID 111825927

IUPACtert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC(C)(C)C)NCCOC.I
InChIInChI=1S/C17H35N3O3.HI/c1-6-18-16(20-13-14-22-5)19-12-10-8-7-9-11-15(21)23-17(2,3)4;/h6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyQDGKGJBCBGYBMD-UHFFFAOYSA-N
MW457.40 g/mol
LogP3.10
Rot. Bonds11

About tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide

tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide (PubChem CID 111825927) has the molecular formula C17H36IN3O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
PubChem CID111825927
Molecular FormulaC17H36IN3O3
Molecular Weight457.40 g/mol
Exact Mass457.18
IUPAC Nametert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC(C)(C)C)NCCOC.I
InChIInChI=1S/C17H35N3O3.HI/c1-6-18-16(20-13-14-22-5)19-12-10-8-7-9-11-15(21)23-17(2,3)4;/h6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyQDGKGJBCBGYBMD-UHFFFAOYSA-N
XLogP3.10
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 53.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate
CID 111544491
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate
CID 111826537
tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826261
tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111831685
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111651021
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081
1-ethyl-2,3-bis(2-methoxyethyl)guanidine
CID 110940924
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide (CID 111825927) is tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide is CCN/C(=N\CCCCCCC(=O)OC(C)(C)C)NCCOC.I.
What is the InChIKey of tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide?
The InChIKey is QDGKGJBCBGYBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3.HI/c1-6-18-16(20-13-14-22-5)19-12-10-8-7-9-11-15(21)23-17(2,3)4;/h6-14H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide?
tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111825927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).