N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C20H33FN4O2 — CID 111748237

IUPACN'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H33FN4O2/c1-5-22-20(25-9-8-17(14-25)15-27-11-10-26-4)23-13-16-6-7-19(24(2)3)18(21)12-16/h6-7,12,17H,5,8-11,13-15H2,1-4H3,(H,22,23)
InChIKeyLDEZUSOLXQCMOR-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.34
Rot. Bonds9

About N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111748237) has the molecular formula C20H33FN4O2 and a molecular weight of 380.51 g/mol. Its IUPAC name is N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111748237
Molecular FormulaC20H33FN4O2
Molecular Weight380.51 g/mol
Exact Mass380.26
IUPAC NameN'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H33FN4O2/c1-5-22-20(25-9-8-17(14-25)15-27-11-10-26-4)23-13-16-6-7-19(24(2)3)18(21)12-16/h6-7,12,17H,5,8-11,13-15H2,1-4H3,(H,22,23)
InChIKeyLDEZUSOLXQCMOR-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747801
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748594
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747859
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745756
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748272
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746111
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747141

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111748237) is N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)N1CCC(COCCOC)C1.
What is the InChIKey of N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is LDEZUSOLXQCMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2/c1-5-22-20(25-9-8-17(14-25)15-27-11-10-26-4)23-13-16-6-7-19(24(2)3)18(21)12-16/h6-7,12,17H,5,8-11,13-15H2,1-4H3,(H,22,23).
What are the key properties of N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 380.51 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).