1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine

C17H22N4O3S — CID 111654148

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(C)(O)c1ccsc1
InChIInChI=1S/C17H22N4O3S/c1-3-18-16(20-12-17(2,22)14-8-9-25-11-14)19-10-13-6-4-5-7-15(13)21(23)24/h4-9,11,22H,3,10,12H2,1-2H3,(H2,18,19,20)
InChIKeyCZDJOHBIDMWDDH-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.62
Rot. Bonds7

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111654148) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111654148
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(C)(O)c1ccsc1
InChIInChI=1S/C17H22N4O3S/c1-3-18-16(20-12-17(2,22)14-8-9-25-11-14)19-10-13-6-4-5-7-15(13)21(23)24/h4-9,11,22H,3,10,12H2,1-2H3,(H2,18,19,20)
InChIKeyCZDJOHBIDMWDDH-UHFFFAOYSA-N
XLogP2.62
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.62
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-[(3-nitrophenyl)methyl]guanidine
CID 111654414
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111654695
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111671694
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111654045
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111654063
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
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111654487
2-[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111654615
N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111654361
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111654215

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine (CID 111654148) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is CZDJOHBIDMWDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-18-16(20-12-17(2,22)14-8-9-25-11-14)19-10-13-6-4-5-7-15(13)21(23)24/h4-9,11,22H,3,10,12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 362.46 g/mol, XLogP of 2.62, 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-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111654148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).