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

C17H22N4O4 — CID 111671694

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(C)(O)c1ccco1
InChIInChI=1S/C17H22N4O4/c1-3-18-16(20-12-17(2,22)15-9-6-10-25-15)19-11-13-7-4-5-8-14(13)21(23)24/h4-10,22H,3,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyBBVLBYAXCOVJRY-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.15
Rot. Bonds7

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

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111671694) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111671694
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(C)(O)c1ccco1
InChIInChI=1S/C17H22N4O4/c1-3-18-16(20-12-17(2,22)15-9-6-10-25-15)19-11-13-7-4-5-8-14(13)21(23)24/h4-10,22H,3,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyBBVLBYAXCOVJRY-UHFFFAOYSA-N
XLogP2.15
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111654148
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111657528
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672867
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111593429
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672042
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-(2-nitroanilino)acetamide
CID 111520261
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511753
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672857
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672041
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine (CID 111671694) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(C)(O)c1ccco1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is BBVLBYAXCOVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-3-18-16(20-12-17(2,22)15-9-6-10-25-15)19-11-13-7-4-5-8-14(13)21(23)24/h4-10,22H,3,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 346.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111671694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).