5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

C15H27IN4O3 — CID 111908330

IUPAC5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(C(N)=O)o1.I
InChIInChI=1S/C15H26N4O3.HI/c1-3-4-9-21-10-5-8-18-15(17-2)19-11-12-6-7-13(22-12)14(16)20;/h6-7H,3-5,8-11H2,1-2H3,(H2,16,20)(H2,17,18,19);1H
InChIKeyIGMGXRJGODNSPC-UHFFFAOYSA-N
MW438.31 g/mol
LogP1.87
Rot. Bonds10

About 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (PubChem CID 111908330) has the molecular formula C15H27IN4O3 and a molecular weight of 438.31 g/mol. Its IUPAC name is 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
PubChem CID111908330
Molecular FormulaC15H27IN4O3
Molecular Weight438.31 g/mol
Exact Mass438.11
IUPAC Name5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(C(N)=O)o1.I
InChIInChI=1S/C15H26N4O3.HI/c1-3-4-9-21-10-5-8-18-15(17-2)19-11-12-6-7-13(22-12)14(16)20;/h6-7H,3-5,8-11H2,1-2H3,(H2,16,20)(H2,17,18,19);1H
InChIKeyIGMGXRJGODNSPC-UHFFFAOYSA-N
XLogP1.87
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 51.87
H-Bond Donors ≤ 53
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

5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908702
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
5-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908145
5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908449
5-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908138
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111240543
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121
1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111239711
1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967244
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012

Frequently Asked Questions

What is the IUPAC name of 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (CID 111908330) is 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is CCCCOCCCN/C(=N\C)NCc1ccc(C(N)=O)o1.I.
What is the InChIKey of 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The InChIKey is IGMGXRJGODNSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3.HI/c1-3-4-9-21-10-5-8-18-15(17-2)19-11-12-6-7-13(22-12)14(16)20;/h6-7H,3-5,8-11H2,1-2H3,(H2,16,20)(H2,17,18,19);1H.
What are the key properties of 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide has a molecular weight of 438.31 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111908330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).