N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

C13H29IN4O2 — CID 111223084

IUPACN-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCNC(=O)C(C)C.I
InChIInChI=1S/C13H28N4O2.HI/c1-5-19-10-6-7-16-13(14-4)17-9-8-15-12(18)11(2)3;/h11H,5-10H2,1-4H3,(H,15,18)(H2,14,16,17);1H
InChIKeyZBAHOQSRJBUANU-UHFFFAOYSA-N
MW400.31 g/mol
LogP0.97
Rot. Bonds9

About N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111223084) has the molecular formula C13H29IN4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111223084
Molecular FormulaC13H29IN4O2
Molecular Weight400.31 g/mol
Exact Mass400.13
IUPAC NameN-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCNC(=O)C(C)C.I
InChIInChI=1S/C13H28N4O2.HI/c1-5-19-10-6-7-16-13(14-4)17-9-8-15-12(18)11(2)3;/h11H,5-10H2,1-4H3,(H,15,18)(H2,14,16,17);1H
InChIKeyZBAHOQSRJBUANU-UHFFFAOYSA-N
XLogP0.97
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111222698
1-(3-ethoxypropyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125195
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222186
1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111222081
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate
CID 111782626
4-chloro-N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222904
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111223084) is N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is CCOCCCN/C(=N\C)NCCNC(=O)C(C)C.I.
What is the InChIKey of N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is ZBAHOQSRJBUANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2.HI/c1-5-19-10-6-7-16-13(14-4)17-9-8-15-12(18)11(2)3;/h11H,5-10H2,1-4H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 400.31 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111223084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).