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

C20H22N4O3 — CID 111378213

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C20H22N4O3/c1-3-21-20(22-13-15-7-6-9-17(11-15)24(25)26)23-14(2)19-12-16-8-4-5-10-18(16)27-19/h4-12,14H,3,13H2,1-2H3,(H2,21,22,23)
InChIKeyIEJZAEKHUVSPNB-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.16
Rot. Bonds6

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

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111378213) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID111378213
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C20H22N4O3/c1-3-21-20(22-13-15-7-6-9-17(11-15)24(25)26)23-14(2)19-12-16-8-4-5-10-18(16)27-19/h4-12,14H,3,13H2,1-2H3,(H2,21,22,23)
InChIKeyIEJZAEKHUVSPNB-UHFFFAOYSA-N
XLogP4.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111366543
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 110021238
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111322062
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
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111323762
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111378253
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75468686
1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide
CID 86781282
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 9366397
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 109403000
1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine (CID 111378213) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is IEJZAEKHUVSPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-21-20(22-13-15-7-6-9-17(11-15)24(25)26)23-14(2)19-12-16-8-4-5-10-18(16)27-19/h4-12,14H,3,13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 366.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111378213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).