tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

C16H34IN5O4 — CID 111544502

IUPACtert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H33N5O4.HI/c1-16(2,3)25-15(23)19-9-7-8-17-14(18-10-11-24-6)20-12-13(22)21(4)5;/h7-12H2,1-6H3,(H,19,23)(H2,17,18,20);1H
InChIKeyGCYWIPDUUKJEGF-UHFFFAOYSA-N
MW487.38 g/mol
LogP0.79
Rot. Bonds9

About tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111544502) has the molecular formula C16H34IN5O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111544502
Molecular FormulaC16H34IN5O4
Molecular Weight487.38 g/mol
Exact Mass487.17
IUPAC Nametert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H33N5O4.HI/c1-16(2,3)25-15(23)19-9-7-8-17-14(18-10-11-24-6)20-12-13(22)21(4)5;/h7-12H2,1-6H3,(H,19,23)(H2,17,18,20);1H
InChIKeyGCYWIPDUUKJEGF-UHFFFAOYSA-N
XLogP0.79
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate
CID 111365799
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 110036784
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111545662
2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975874
2-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784
2-[[(2-ethylbutylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544775
2-[[[(4-methoxy-2,2-dimethylbutyl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035328
2-[[(2-methoxyethylamino)-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544922
2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544622
2-[[(butan-2-ylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111491785

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111544502) is tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is GCYWIPDUUKJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O4.HI/c1-16(2,3)25-15(23)19-9-7-8-17-14(18-10-11-24-6)20-12-13(22)21(4)5;/h7-12H2,1-6H3,(H,19,23)(H2,17,18,20);1H.
What are the key properties of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 487.38 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111544502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).