2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C17H25IN4O3 — CID 111378124

IUPAC2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C17H24N4O3.HI/c1-12(15-10-13-6-4-5-7-14(13)24-15)21-17(18-2)20-11-16(22)19-8-9-23-3;/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyXBERKBLMWAEYDA-UHFFFAOYSA-N
MW460.32 g/mol
LogP2.04
Rot. Bonds7

About 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111378124) has the molecular formula C17H25IN4O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111378124
Molecular FormulaC17H25IN4O3
Molecular Weight460.32 g/mol
Exact Mass460.10
IUPAC Name2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C17H24N4O3.HI/c1-12(15-10-13-6-4-5-7-14(13)24-15)21-17(18-2)20-11-16(22)19-8-9-23-3;/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyXBERKBLMWAEYDA-UHFFFAOYSA-N
XLogP2.04
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 52.04
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

2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119133303
N-(2-methoxyethyl)-2-[[N'-methyl-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111321782
1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111518321
4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111378096
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501433
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 110021238
methyl 4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]benzoate
CID 9367253
N-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 26005805
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111180580
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 119133298
N-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46531576
N-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 17414778

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111378124) is 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCOC)NC(C)c1cc2ccccc2o1.I.
What is the InChIKey of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is XBERKBLMWAEYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.HI/c1-12(15-10-13-6-4-5-7-14(13)24-15)21-17(18-2)20-11-16(22)19-8-9-23-3;/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 460.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111378124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).