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

C17H29N3O2S — CID 111748019

IUPACN-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESCCc1ccc(CN/C(=N\C)N2CCC(COCCOC)C2)s1
InChIInChI=1S/C17H29N3O2S/c1-4-15-5-6-16(23-15)11-19-17(18-2)20-8-7-14(12-20)13-22-10-9-21-3/h5-6,14H,4,7-13H2,1-3H3,(H,18,19)
InChIKeyMKHKWTIZQCNSOR-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.37
Rot. Bonds8

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

N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111748019) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111748019
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESCCc1ccc(CN/C(=N\C)N2CCC(COCCOC)C2)s1
InChIInChI=1S/C17H29N3O2S/c1-4-15-5-6-16(23-15)11-19-17(18-2)20-8-7-14(12-20)13-22-10-9-21-3/h5-6,14H,4,7-13H2,1-3H3,(H,18,19)
InChIKeyMKHKWTIZQCNSOR-UHFFFAOYSA-N
XLogP2.37
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.37
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-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252059
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-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746768
3-(2-methoxyethoxymethyl)-N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111746367
N-[(5-ethylthiophen-2-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144482
N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111747742
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111747613
N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747681
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111746455

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111748019) is N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is CCc1ccc(CN/C(=N\C)N2CCC(COCCOC)C2)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is MKHKWTIZQCNSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-4-15-5-6-16(23-15)11-19-17(18-2)20-8-7-14(12-20)13-22-10-9-21-3/h5-6,14H,4,7-13H2,1-3H3,(H,18,19).
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 339.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).