1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine

C17H22N4O3 — CID 111366543

IUPAC1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1ccc(C)o1
InChIInChI=1S/C17H22N4O3/c1-4-18-17(20-13(3)16-9-8-12(2)24-16)19-11-14-6-5-7-15(10-14)21(22)23/h5-10,13H,4,11H2,1-3H3,(H2,18,19,20)
InChIKeyTXSTUENTYSZQRI-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.31
Rot. Bonds6

About 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine

1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111366543) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID111366543
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1ccc(C)o1
InChIInChI=1S/C17H22N4O3/c1-4-18-17(20-13(3)16-9-8-12(2)24-16)19-11-14-6-5-7-15(10-14)21(22)23/h5-10,13H,4,11H2,1-3H3,(H2,18,19,20)
InChIKeyTXSTUENTYSZQRI-UHFFFAOYSA-N
XLogP3.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.31
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-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111378213
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111322062
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111323762
1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111366475
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111366562
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide
CID 86781282
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111517473
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111854201

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine (CID 111366543) is 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1ccc(C)o1.
What is the InChIKey of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is TXSTUENTYSZQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-18-17(20-13(3)16-9-8-12(2)24-16)19-11-14-6-5-7-15(10-14)21(22)23/h5-10,13H,4,11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 330.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111366543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).