2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine

C20H25F2N5O4 — CID 109494573

IUPAC2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25F2N5O4/c1-2-23-20(25-12-11-24-15-5-7-16(8-6-15)27(29)30)26-13-18(28)14-3-9-17(10-4-14)31-19(21)22/h3-10,18-19,24,28H,2,11-13H2,1H3,(H2,23,25,26)
InChIKeyYBWPNXGGQKGEIY-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.90
Rot. Bonds11

About 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine (PubChem CID 109494573) has the molecular formula C20H25F2N5O4 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine
PubChem CID109494573
Molecular FormulaC20H25F2N5O4
Molecular Weight437.45 g/mol
Exact Mass437.19
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25F2N5O4/c1-2-23-20(25-12-11-24-15-5-7-16(8-6-15)27(29)30)26-13-18(28)14-3-9-17(10-4-14)31-19(21)22/h3-10,18-19,24,28H,2,11-13H2,1H3,(H2,23,25,26)
InChIKeyYBWPNXGGQKGEIY-UHFFFAOYSA-N
XLogP2.90
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-anilinopropyl)-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495658
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494877
N-[2-[[N'-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109494527
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]guanidine;hydroiodide
CID 109495172
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109494981
1-[2-(cyclopropylmethoxy)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494965
1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495054
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109494729
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine
CID 109495449
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 109495174

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine (CID 109494573) is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The InChIKey is YBWPNXGGQKGEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O4/c1-2-23-20(25-12-11-24-15-5-7-16(8-6-15)27(29)30)26-13-18(28)14-3-9-17(10-4-14)31-19(21)22/h3-10,18-19,24,28H,2,11-13H2,1H3,(H2,23,25,26).
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine?
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine has a molecular weight of 437.45 g/mol, XLogP of 2.90, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 109494573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).