2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

C20H35IN4O3 — CID 111239934

IUPAC2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1.I
InChIInChI=1S/C20H34N4O3.HI/c1-5-6-12-26-13-8-11-22-20(21-2)23-15-17-9-7-10-18(14-17)27-16-19(25)24(3)4;/h7,9-10,14H,5-6,8,11-13,15-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyUOHVYBWASATFFE-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.64
Rot. Bonds12

About 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111239934) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
PubChem CID111239934
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Name2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1.I
InChIInChI=1S/C20H34N4O3.HI/c1-5-6-12-26-13-8-11-22-20(21-2)23-15-17-9-7-10-18(14-17)27-16-19(25)24(3)4;/h7,9-10,14H,5-6,8,11-13,15-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyUOHVYBWASATFFE-UHFFFAOYSA-N
XLogP2.64
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111223699
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111128630
2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111160850
2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111160851
2-[3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 110973106
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111609110
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111238656
4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874378
2-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111847078
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111239934) is 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CCCCOCCCN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1.I.
What is the InChIKey of 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UOHVYBWASATFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-5-6-12-26-13-8-11-22-20(21-2)23-15-17-9-7-10-18(14-17)27-16-19(25)24(3)4;/h7,9-10,14H,5-6,8,11-13,15-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.64, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111239934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).