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

C21H30N4O2S — CID 111746557

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H30N4O2S/c1-3-22-21(25-10-9-17(14-25)15-27-12-11-26-2)23-13-20-24-19(16-28-20)18-7-5-4-6-8-18/h4-8,16-17H,3,9-15H2,1-2H3,(H,22,23)
InChIKeyLHRQVCGRFIWOIT-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.26
Rot. Bonds9

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

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111746557) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111746557
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H30N4O2S/c1-3-22-21(25-10-9-17(14-25)15-27-12-11-26-2)23-13-20-24-19(16-28-20)18-7-5-4-6-8-18/h4-8,16-17H,3,9-15H2,1-2H3,(H,22,23)
InChIKeyLHRQVCGRFIWOIT-UHFFFAOYSA-N
XLogP3.26
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.26
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

(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111549906
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748272
4-acetyl-N-ethyl-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964038
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111392795
N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747356
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109406269
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747036
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboximidamide
CID 111746992

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide (CID 111746557) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nc(-c2ccccc2)cs1)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is LHRQVCGRFIWOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-3-22-21(25-10-9-17(14-25)15-27-12-11-26-2)23-13-20-24-19(16-28-20)18-7-5-4-6-8-18/h4-8,16-17H,3,9-15H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 402.56 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111746557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).