N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide

C21H33N5O2 — CID 111748161

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCn1c(C)nc2ccccc21)N1CCC(COCCOC)C1
InChIInChI=1S/C21H33N5O2/c1-4-22-21(25-11-9-18(15-25)16-28-14-13-27-3)23-10-12-26-17(2)24-19-7-5-6-8-20(19)26/h5-8,18H,4,9-16H2,1-3H3,(H,22,23)
InChIKeyIMANTXQZCSVBMI-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.30
Rot. Bonds9

About N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111748161) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide
PubChem CID111748161
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCn1c(C)nc2ccccc21)N1CCC(COCCOC)C1
InChIInChI=1S/C21H33N5O2/c1-4-22-21(25-11-9-18(15-25)16-28-14-13-27-3)23-10-12-26-17(2)24-19-7-5-6-8-20(19)26/h5-8,18H,4,9-16H2,1-3H3,(H,22,23)
InChIKeyIMANTXQZCSVBMI-UHFFFAOYSA-N
XLogP2.30
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.30
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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745554
N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426546
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747053
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747349
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747794
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
3-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111748218
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(3-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111745721
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747813
N-ethyl-N'-[3-(N-ethylanilino)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748467

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide (CID 111748161) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCn1c(C)nc2ccccc21)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is IMANTXQZCSVBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-4-22-21(25-11-9-18(15-25)16-28-14-13-27-3)23-10-12-26-17(2)24-19-7-5-6-8-20(19)26/h5-8,18H,4,9-16H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 387.53 g/mol, XLogP of 2.30, 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'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).