methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

C12H25IN4O3 — CID 111383585

IUPACmethyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C12H24N4O3.HI/c1-12(2,3)16-9(17)8-15-11(13-4)14-7-6-10(18)19-5;/h6-8H2,1-5H3,(H,16,17)(H2,13,14,15);1H
InChIKeyDTCOBBSCYQHSRJ-UHFFFAOYSA-N
MW400.26 g/mol
LogP0.25
Rot. Bonds5

About methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111383585) has the molecular formula C12H25IN4O3 and a molecular weight of 400.26 g/mol. Its IUPAC name is methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111383585
Molecular FormulaC12H25IN4O3
Molecular Weight400.26 g/mol
Exact Mass400.10
IUPAC Namemethyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C12H24N4O3.HI/c1-12(2,3)16-9(17)8-15-11(13-4)14-7-6-10(18)19-5;/h6-8H2,1-5H3,(H,16,17)(H2,13,14,15);1H
InChIKeyDTCOBBSCYQHSRJ-UHFFFAOYSA-N
XLogP0.25
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111383586
methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111384225
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111240098
N-tert-butyl-2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111607489
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111499730
N-tert-butyl-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111223979
N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111248158

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111383585) is methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is DTCOBBSCYQHSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3.HI/c1-12(2,3)16-9(17)8-15-11(13-4)14-7-6-10(18)19-5;/h6-8H2,1-5H3,(H,16,17)(H2,13,14,15);1H.
What are the key properties of methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 400.26 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111383585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).