1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine

C21H25F2N5O3 — CID 111921663

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H25F2N5O3/c1-2-24-21(25-13-15-7-3-4-8-17(15)28(29)30)26-16-11-12-27(14-16)18-9-5-6-10-19(18)31-20(22)23/h3-10,16,20H,2,11-14H2,1H3,(H2,24,25,26)
InChIKeyNWCHXUBPBYWBCI-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.53
Rot. Bonds8

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111921663) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111921663
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H25F2N5O3/c1-2-24-21(25-13-15-7-3-4-8-17(15)28(29)30)26-16-11-12-27(14-16)18-9-5-6-10-19(18)31-20(22)23/h3-10,16,20H,2,11-14H2,1H3,(H2,24,25,26)
InChIKeyNWCHXUBPBYWBCI-UHFFFAOYSA-N
XLogP3.53
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111921791
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111923749
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111921646
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111921992
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111921976
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111921560
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111921441
N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111921655
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111921416
3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111922086
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387900
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine (CID 111921663) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is NWCHXUBPBYWBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-2-24-21(25-13-15-7-3-4-8-17(15)28(29)30)26-16-11-12-27(14-16)18-9-5-6-10-19(18)31-20(22)23/h3-10,16,20H,2,11-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 433.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111921663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).