tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide

C20H41IN4O3 — CID 111831685

IUPACtert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H40N4O3.HI/c1-8-21-18(23-15-16(25)24-19(2,3)4)22-14-12-10-9-11-13-17(26)27-20(5,6)7;/h8-15H2,1-7H3,(H,24,25)(H2,21,22,23);1H
InChIKeyTYBGOMPJJLPSNQ-UHFFFAOYSA-N
MW512.48 g/mol
LogP3.37
Rot. Bonds10

About tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide

tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111831685) has the molecular formula C20H41IN4O3 and a molecular weight of 512.48 g/mol. Its IUPAC name is tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111831685
Molecular FormulaC20H41IN4O3
Molecular Weight512.48 g/mol
Exact Mass512.22
IUPAC Nametert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H40N4O3.HI/c1-8-21-18(23-15-16(25)24-19(2,3)4)22-14-12-10-9-11-13-17(26)27-20(5,6)7;/h8-15H2,1-7H3,(H,24,25)(H2,21,22,23);1H
InChIKeyTYBGOMPJJLPSNQ-UHFFFAOYSA-N
XLogP3.37
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
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'}

Analyze tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide with MolForge

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Related Compounds

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CID 111226095
tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111825927
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
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N-tert-butyl-2-[[(4-cycloheptyloxybutylamino)-(ethylamino)methylidene]amino]acetamide
CID 111767793
N-tert-butyl-2-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
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N-tert-butyl-2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetamide;hydroiodide
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tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826193
tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826261
N-tert-butyl-2-[[ethylamino-[2-[methyl(propan-2-yl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 111831685) is tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCCCCC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is TYBGOMPJJLPSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O3.HI/c1-8-21-18(23-15-16(25)24-19(2,3)4)22-14-12-10-9-11-13-17(26)27-20(5,6)7;/h8-15H2,1-7H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide?
tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111831685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).