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

C16H27IN4O2 — CID 111222186

IUPACN-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C16H26N4O2.HI/c1-3-22-13-7-10-19-16(17-2)20-12-11-18-15(21)14-8-5-4-6-9-14;/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyUEOWYNTYBSVWLH-UHFFFAOYSA-N
MW434.32 g/mol
LogP1.63
Rot. Bonds9

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

N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111222186) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111222186
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC NameN-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C16H26N4O2.HI/c1-3-22-13-7-10-19-16(17-2)20-12-11-18-15(21)14-8-5-4-6-9-14;/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyUEOWYNTYBSVWLH-UHFFFAOYSA-N
XLogP1.63
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 51.63
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

4-chloro-N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222904
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111944551
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110917267
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239893
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111223424
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111136020
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111945533

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111222186) is N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCOCCCN/C(=N\C)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is UEOWYNTYBSVWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-3-22-13-7-10-19-16(17-2)20-12-11-18-15(21)14-8-5-4-6-9-14;/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 1.63, 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]benzamide;hydroiodide is sourced from PubChem (CID 111222186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).