3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

C20H29IN4O2 — CID 111158272

IUPAC3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1cccc(C(=O)NCc2ccco2)c1.I
InChIInChI=1S/C20H28N4O2.HI/c1-4-5-11-24(3)20(21-2)23-14-16-8-6-9-17(13-16)19(25)22-15-18-10-7-12-26-18;/h6-10,12-13H,4-5,11,14-15H2,1-3H3,(H,21,23)(H,22,25);1H
InChIKeyXQFWGVYXHYGSIA-UHFFFAOYSA-N
MW484.38 g/mol
LogP3.63
Rot. Bonds8

About 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111158272) has the molecular formula C20H29IN4O2 and a molecular weight of 484.38 g/mol. Its IUPAC name is 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
PubChem CID111158272
Molecular FormulaC20H29IN4O2
Molecular Weight484.38 g/mol
Exact Mass484.13
IUPAC Name3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1cccc(C(=O)NCc2ccco2)c1.I
InChIInChI=1S/C20H28N4O2.HI/c1-4-5-11-24(3)20(21-2)23-14-16-8-6-9-17(13-16)19(25)22-15-18-10-7-12-26-18;/h6-10,12-13H,4-5,11,14-15H2,1-3H3,(H,21,23)(H,22,25);1H
InChIKeyXQFWGVYXHYGSIA-UHFFFAOYSA-N
XLogP3.63
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110950668
2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111158100
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111872893
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111258986
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111158721
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111940398
3-[[bis(dimethylamino)methylideneamino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111058475
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
3-N-(furan-2-ylmethyl)-1-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109053943
N-(furan-2-ylmethyl)-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]benzamide
CID 122147373
3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111938296

Frequently Asked Questions

What is the IUPAC name of 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The IUPAC name of 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (CID 111158272) is 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.
What is the SMILES notation for 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The canonical SMILES for 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is CCCCN(C)/C(=N\C)NCc1cccc(C(=O)NCc2ccco2)c1.I.
What is the InChIKey of 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The InChIKey is XQFWGVYXHYGSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.HI/c1-4-5-11-24(3)20(21-2)23-14-16-8-6-9-17(13-16)19(25)22-15-18-10-7-12-26-18;/h6-10,12-13H,4-5,11,14-15H2,1-3H3,(H,21,23)(H,22,25);1H.
What are the key properties of 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 484.38 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111158272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).