N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C18H28FN3O3 — CID 111746419

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)c(F)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C18H28FN3O3/c1-20-18(21-11-14-4-5-17(24-3)16(19)10-14)22-7-6-15(12-22)13-25-9-8-23-2/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,20,21)
InChIKeyJWEVTFNOWYZCHM-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.89
Rot. Bonds8

About N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111746419) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111746419
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)c(F)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C18H28FN3O3/c1-20-18(21-11-14-4-5-17(24-3)16(19)10-14)22-7-6-15(12-22)13-25-9-8-23-2/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,20,21)
InChIKeyJWEVTFNOWYZCHM-UHFFFAOYSA-N
XLogP1.89
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.89
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
3-(2-methoxyethoxymethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746799
N-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746768
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747990
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111748087
N-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747248
3-(2-methoxyethoxymethyl)-N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111746367
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111747613
N-[(3-fluoro-4-methoxyphenyl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153784
N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111747742

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111746419) is N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(OC)c(F)c1)N1CCC(COCCOC)C1.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is JWEVTFNOWYZCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3/c1-20-18(21-11-14-4-5-17(24-3)16(19)10-14)22-7-6-15(12-22)13-25-9-8-23-2/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,20,21).
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 353.44 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111746419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).