N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C22H35FN4O3 — CID 111747801

IUPACN-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C22H35FN4O3/c1-3-24-22(27-7-6-19(16-27)17-30-13-12-28-2)25-15-18-4-5-21(20(23)14-18)26-8-10-29-11-9-26/h4-5,14,19H,3,6-13,15-17H2,1-2H3,(H,24,25)
InChIKeyLAYPEOMNVKYZSA-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.11
Rot. Bonds9

About N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111747801) has the molecular formula C22H35FN4O3 and a molecular weight of 422.55 g/mol. Its IUPAC name is N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111747801
Molecular FormulaC22H35FN4O3
Molecular Weight422.55 g/mol
Exact Mass422.27
IUPAC NameN-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C22H35FN4O3/c1-3-24-22(27-7-6-19(16-27)17-30-13-12-28-2)25-15-18-4-5-21(20(23)14-18)26-8-10-29-11-9-26/h4-5,14,19H,3,6-13,15-17H2,1-2H3,(H,24,25)
InChIKeyLAYPEOMNVKYZSA-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748237
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747859
tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730201
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 110963711
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730200
ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163302
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-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747404

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111747801) is N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is LAYPEOMNVKYZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O3/c1-3-24-22(27-7-6-19(16-27)17-30-13-12-28-2)25-15-18-4-5-21(20(23)14-18)26-8-10-29-11-9-26/h4-5,14,19H,3,6-13,15-17H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 422.55 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).