tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C16H32IN5O3 — CID 111885938

IUPACtert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H31N5O3.HI/c1-5-17-14(20-11-13(22)21-12-7-8-12)18-9-6-10-19-15(23)24-16(2,3)4;/h12H,5-11H2,1-4H3,(H,19,23)(H,21,22)(H2,17,18,20);1H
InChIKeyZIFXCWHSPMWESU-UHFFFAOYSA-N
MW469.37 g/mol
LogP1.35
Rot. Bonds8

About tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111885938) has the molecular formula C16H32IN5O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111885938
Molecular FormulaC16H32IN5O3
Molecular Weight469.37 g/mol
Exact Mass469.15
IUPAC Nametert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H31N5O3.HI/c1-5-17-14(20-11-13(22)21-12-7-8-12)18-9-6-10-19-15(23)24-16(2,3)4;/h12H,5-11H2,1-4H3,(H,19,23)(H,21,22)(H2,17,18,20);1H
InChIKeyZIFXCWHSPMWESU-UHFFFAOYSA-N
XLogP1.35
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 51.35
H-Bond Donors ≤ 54
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 N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884562
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
N-cyclopropyl-2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111894403
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111325399
2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 110992178
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]carbamate
CID 110992747
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 110965625
N-cyclohexyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
CID 110940777
2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110989030
N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide
CID 111626949
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111325367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111885938) is tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CC(=O)NC1CC1)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is ZIFXCWHSPMWESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O3.HI/c1-5-17-14(20-11-13(22)21-12-7-8-12)18-9-6-10-19-15(23)24-16(2,3)4;/h12H,5-11H2,1-4H3,(H,19,23)(H,21,22)(H2,17,18,20);1H.
What are the key properties of tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111885938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).