2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide

C13H23IN4O2 — CID 119132289

IUPAC2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)C)N(C)Cc1ccco1.I
InChIInChI=1S/C13H22N4O2.HI/c1-10(2)16-12(18)8-15-13(14-3)17(4)9-11-6-5-7-19-11;/h5-7,10H,8-9H2,1-4H3,(H,14,15)(H,16,18);1H
InChIKeyOTCOKBWQTOTEMD-UHFFFAOYSA-N
MW394.26 g/mol
LogP1.43
Rot. Bonds5

About 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide

2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide (PubChem CID 119132289) has the molecular formula C13H23IN4O2 and a molecular weight of 394.26 g/mol. Its IUPAC name is 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
PubChem CID119132289
Molecular FormulaC13H23IN4O2
Molecular Weight394.26 g/mol
Exact Mass394.09
IUPAC Name2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)C)N(C)Cc1ccco1.I
InChIInChI=1S/C13H22N4O2.HI/c1-10(2)16-12(18)8-15-13(14-3)17(4)9-11-6-5-7-19-11;/h5-7,10H,8-9H2,1-4H3,(H,14,15)(H,16,18);1H
InChIKeyOTCOKBWQTOTEMD-UHFFFAOYSA-N
XLogP1.43
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 51.43
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

2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111307329
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111299214
2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111294798
2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111158100
N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide
CID 111123829
1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119132284
N-(furan-2-ylmethyl)-2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111281997
3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119160127
5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
CID 62966065
N-(furan-2-ylmethyl)-N-methyl-2-(methylamino)acetamide
CID 43396056
(2R)-2-chloro-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 42554709
N-(furan-2-ylmethyl)-N,3-dimethylbutanamide
CID 58845598

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide (CID 119132289) is 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)C)N(C)Cc1ccco1.I.
What is the InChIKey of 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide?
The InChIKey is OTCOKBWQTOTEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2.HI/c1-10(2)16-12(18)8-15-13(14-3)17(4)9-11-6-5-7-19-11;/h5-7,10H,8-9H2,1-4H3,(H,14,15)(H,16,18);1H.
What are the key properties of 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide?
2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide has a molecular weight of 394.26 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide is sourced from PubChem (CID 119132289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).