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

C20H33N3O3 — CID 111747885

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H33N3O3/c1-4-21-20(22-13-17-5-7-18(8-6-17)15-25-3)23-10-9-19(14-23)16-26-12-11-24-2/h5-8,19H,4,9-16H2,1-3H3,(H,21,22)
InChIKeyNTJLGQBADFAJOU-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.28
Rot. Bonds10

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

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111747885) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111747885
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H33N3O3/c1-4-21-20(22-13-17-5-7-18(8-6-17)15-25-3)23-10-9-19(14-23)16-26-12-11-24-2/h5-8,19H,4,9-16H2,1-3H3,(H,21,22)
InChIKeyNTJLGQBADFAJOU-UHFFFAOYSA-N
XLogP2.28
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.28
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-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-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
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'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745756
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746646
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
3-(ethoxymethyl)-N-ethyl-N'-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111985449
N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-[(4-methoxyphenyl)methoxy]propyl]pyrrolidine-1-carboximidamide
CID 111745713

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111747885) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(COC)cc1)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is NTJLGQBADFAJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-4-21-20(22-13-17-5-7-18(8-6-17)15-25-3)23-10-9-19(14-23)16-26-12-11-24-2/h5-8,19H,4,9-16H2,1-3H3,(H,21,22).
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 363.50 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).