N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C20H28FN3O3 — CID 111746061

IUPACN-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1oc2ccc(F)cc2c1C)N1CCC(COCCOC)C1
InChIInChI=1S/C20H28FN3O3/c1-14-17-10-16(21)4-5-18(17)27-19(14)11-23-20(22-2)24-7-6-15(12-24)13-26-9-8-25-3/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,22,23)
InChIKeyCMAQJOCSBVWKON-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.94
Rot. Bonds7

About N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111746061) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111746061
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC NameN-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1oc2ccc(F)cc2c1C)N1CCC(COCCOC)C1
InChIInChI=1S/C20H28FN3O3/c1-14-17-10-16(21)4-5-18(17)27-19(14)11-23-20(22-2)24-7-6-15(12-24)13-26-9-8-25-3/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,22,23)
InChIKeyCMAQJOCSBVWKON-UHFFFAOYSA-N
XLogP2.94
TPSA59.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.94
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-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
N-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746768
2-(cyclopropylmethylamino)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 119754065
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746419
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644151
N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748019
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111748087
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746888
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111747613
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748049
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746933
N-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111746061) is N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1oc2ccc(F)cc2c1C)N1CCC(COCCOC)C1.
What is the InChIKey of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is CMAQJOCSBVWKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-14-17-10-16(21)4-5-18(17)27-19(14)11-23-20(22-2)24-7-6-15(12-24)13-26-9-8-25-3/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,22,23).
What are the key properties of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 377.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111746061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).