2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C17H22IN5O4 — CID 111544352

IUPAC2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccco1.I
InChIInChI=1S/C17H21N5O4.HI/c1-21(2)16(23)12-20-17(19-11-15-4-3-9-26-15)18-10-13-5-7-14(8-6-13)22(24)25;/h3-9H,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyYVFQBYGBXPDGCR-UHFFFAOYSA-N
MW487.30 g/mol
LogP2.13
Rot. Bonds7

About 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111544352) has the molecular formula C17H22IN5O4 and a molecular weight of 487.30 g/mol. Its IUPAC name is 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111544352
Molecular FormulaC17H22IN5O4
Molecular Weight487.30 g/mol
Exact Mass487.07
IUPAC Name2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccco1.I
InChIInChI=1S/C17H21N5O4.HI/c1-21(2)16(23)12-20-17(19-11-15-4-3-9-26-15)18-10-13-5-7-14(8-6-13)22(24)25;/h3-9H,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyYVFQBYGBXPDGCR-UHFFFAOYSA-N
XLogP2.13
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 136921301
2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924467
N,N-dimethyl-2-[[N'-[(4-nitrophenyl)methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111777806
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
2-[[N'-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111899792
1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111491220
2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119114439
1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111541514
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903623
4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110938837
1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111538012
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541771

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111544352) is 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccco1.I.
What is the InChIKey of 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is YVFQBYGBXPDGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4.HI/c1-21(2)16(23)12-20-17(19-11-15-4-3-9-26-15)18-10-13-5-7-14(8-6-13)22(24)25;/h3-9H,10-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 487.30 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111544352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).