2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

C17H25IN4O2 — CID 111382894

IUPAC2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cc2ccccc2o1.I
InChIInChI=1S/C17H24N4O2.HI/c1-17(2,3)21-15(22)11-20-16(18-4)19-10-13-9-12-7-5-6-8-14(12)23-13;/h5-9H,10-11H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyQAGZESVLPLBXGH-UHFFFAOYSA-N
MW444.32 g/mol
LogP2.63
Rot. Bonds4

About 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111382894) has the molecular formula C17H25IN4O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111382894
Molecular FormulaC17H25IN4O2
Molecular Weight444.32 g/mol
Exact Mass444.10
IUPAC Name2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cc2ccccc2o1.I
InChIInChI=1S/C17H24N4O2.HI/c1-17(2,3)21-15(22)11-20-16(18-4)19-10-13-9-12-7-5-6-8-14(12)23-13;/h5-9H,10-11H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyQAGZESVLPLBXGH-UHFFFAOYSA-N
XLogP2.63
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 52.63
H-Bond Donors ≤ 53
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

N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 75532587
N-tert-butyl-2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385639
N-tert-butyl-2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383294
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129
N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384123
N-tert-butyl-2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383607
N-tert-butyl-2-[[N'-methyl-N-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385679
N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111558292
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559664
N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383661
1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111247491

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (CID 111382894) is 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1cc2ccccc2o1.I.
What is the InChIKey of 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is QAGZESVLPLBXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.HI/c1-17(2,3)21-15(22)11-20-16(18-4)19-10-13-9-12-7-5-6-8-14(12)23-13;/h5-9H,10-11H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 444.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111382894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).