1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine

C21H24N4O4 — CID 110021238

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C21H24N4O4/c1-15(20-13-17-5-3-4-6-19(17)29-20)24-21(22-11-12-28-2)23-14-16-7-9-18(10-8-16)25(26)27/h3-10,13,15H,11-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyVJSRWJLGOCPYHK-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.78
Rot. Bonds8

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine

1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 110021238) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID110021238
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C21H24N4O4/c1-15(20-13-17-5-3-4-6-19(17)29-20)24-21(22-11-12-28-2)23-14-16-7-9-18(10-8-16)25(26)27/h3-10,13,15H,11-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyVJSRWJLGOCPYHK-UHFFFAOYSA-N
XLogP3.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111378213
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 9366397
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111541968
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111537610
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038287
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111378124
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855244
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378176

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 110021238) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine is COCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is VJSRWJLGOCPYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15(20-13-17-5-3-4-6-19(17)29-20)24-21(22-11-12-28-2)23-14-16-7-9-18(10-8-16)25(26)27/h3-10,13,15H,11-12,14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 396.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 110021238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).