3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C13H29IN4O2 — CID 111605384

IUPAC3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(C)(C)OC.I
InChIInChI=1S/C13H28N4O2.HI/c1-6-8-15-11(18)7-9-16-12(14-4)17-10-13(2,3)19-5;/h6-10H2,1-5H3,(H,15,18)(H2,14,16,17);1H
InChIKeyQGWGZWDFKASDFV-UHFFFAOYSA-N
MW400.31 g/mol
LogP1.11
Rot. Bonds8

About 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111605384) has the molecular formula C13H29IN4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111605384
Molecular FormulaC13H29IN4O2
Molecular Weight400.31 g/mol
Exact Mass400.13
IUPAC Name3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(C)(C)OC.I
InChIInChI=1S/C13H28N4O2.HI/c1-6-8-15-11(18)7-9-16-12(14-4)17-10-13(2,3)19-5;/h6-10H2,1-5H3,(H,15,18)(H2,14,16,17);1H
InChIKeyQGWGZWDFKASDFV-UHFFFAOYSA-N
XLogP1.11
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111320173
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111606744
3-[(N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 110917952
3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111345278
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 109472025
3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111581327
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111605164
1-(2-methoxyethyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605777
3-[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109465150
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111416418
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide
CID 110983294

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111605384) is 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)NCC(C)(C)OC.I.
What is the InChIKey of 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is QGWGZWDFKASDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2.HI/c1-6-8-15-11(18)7-9-16-12(14-4)17-10-13(2,3)19-5;/h6-10H2,1-5H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 400.31 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111605384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).