2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide

C17H24N4O2 — CID 119133303

IUPAC2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(=O)NC(C)C)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C17H24N4O2/c1-11(2)20-16(22)10-19-17(18-4)21-12(3)15-9-13-7-5-6-8-14(13)23-15/h5-9,11-12H,10H2,1-4H3,(H,20,22)(H2,18,19,21)
InChIKeyXYJXXHNDULCCEZ-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.18
Rot. Bonds5

About 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide

2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide (PubChem CID 119133303) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
PubChem CID119133303
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(=O)NC(C)C)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C17H24N4O2/c1-11(2)20-16(22)10-19-17(18-4)21-12(3)15-9-13-7-5-6-8-14(13)23-15/h5-9,11-12H,10H2,1-4H3,(H,20,22)(H2,18,19,21)
InChIKeyXYJXXHNDULCCEZ-UHFFFAOYSA-N
XLogP2.18
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.18
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'}

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Related Compounds

2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111378124
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-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 119133298
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
3-[1-(1-benzofuran-2-yl)ethylamino]-N-propan-2-ylpropanamide
CID 115709140
(E)-N-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9368140
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
CID 119133279
N-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 17414778
N-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46531576
N-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 9367319
2-[1-(1-benzofuran-2-yl)ethylamino]-N-(2-methylpropyl)acetamide
CID 115574812

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide (CID 119133303) is 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide is C/N=C(\NCC(=O)NC(C)C)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide?
The InChIKey is XYJXXHNDULCCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11(2)20-16(22)10-19-17(18-4)21-12(3)15-9-13-7-5-6-8-14(13)23-15/h5-9,11-12H,10H2,1-4H3,(H,20,22)(H2,18,19,21).
What are the key properties of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide?
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide has a molecular weight of 316.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 119133303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).