1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine

C18H20F2N4O2 — CID 111323762

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C18H20F2N4O2/c1-3-21-18(22-11-13-5-4-6-15(9-13)24(25)26)23-12(2)16-8-7-14(19)10-17(16)20/h4-10,12H,3,11H2,1-2H3,(H2,21,22,23)
InChIKeyFXMUUKXNLDOFMF-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.69
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine

1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111323762) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID111323762
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C18H20F2N4O2/c1-3-21-18(22-11-13-5-4-6-15(9-13)24(25)26)23-12(2)16-8-7-14(19)10-17(16)20/h4-10,12H,3,11H2,1-2H3,(H2,21,22,23)
InChIKeyFXMUUKXNLDOFMF-UHFFFAOYSA-N
XLogP3.69
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine (CID 111323762) is 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is FXMUUKXNLDOFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-3-21-18(22-11-13-5-4-6-15(9-13)24(25)26)23-12(2)16-8-7-14(19)10-17(16)20/h4-10,12H,3,11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 362.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111323762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).