N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide

C22H38N4O2S — CID 111747494

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)N1CCC(COCCOC)C1
InChIInChI=1S/C22H38N4O2S/c1-3-23-22(26-11-8-20(16-26)18-28-13-12-27-2)24-15-19-6-9-25(10-7-19)17-21-5-4-14-29-21/h4-5,14,19-20H,3,6-13,15-18H2,1-2H3,(H,23,24)
InChIKeyRXJCUFJNWKCRMW-UHFFFAOYSA-N
MW422.64 g/mol
LogP2.91
Rot. Bonds10

About N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111747494) has the molecular formula C22H38N4O2S and a molecular weight of 422.64 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111747494
Molecular FormulaC22H38N4O2S
Molecular Weight422.64 g/mol
Exact Mass422.27
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)N1CCC(COCCOC)C1
InChIInChI=1S/C22H38N4O2S/c1-3-23-22(26-11-8-20(16-26)18-28-13-12-27-2)24-15-19-6-9-25(10-7-19)17-21-5-4-14-29-21/h4-5,14,19-20H,3,6-13,15-18H2,1-2H3,(H,23,24)
InChIKeyRXJCUFJNWKCRMW-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 52.91
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-ethyl-3-(methoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736932
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111405557
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111405556
tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730255
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746635
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747036
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'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747404
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747383
N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747356
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748272
N-[2-(furan-2-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111747916

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide (CID 111747494) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC1CCN(Cc2cccs2)CC1)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is RXJCUFJNWKCRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2S/c1-3-23-22(26-11-8-20(16-26)18-28-13-12-27-2)24-15-19-6-9-25(10-7-19)17-21-5-4-14-29-21/h4-5,14,19-20H,3,6-13,15-18H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 422.64 g/mol, XLogP of 2.91, 10 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'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).