N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C21H42N4O2 — CID 111745831

IUPACN'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CC(C)CC(C)C1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H42N4O2/c1-5-22-21(25-10-7-20(16-25)17-27-12-11-26-4)23-8-6-9-24-14-18(2)13-19(3)15-24/h18-20H,5-17H2,1-4H3,(H,22,23)
InChIKeyAQPVHPJIEGQQGY-UHFFFAOYSA-N
MW382.59 g/mol
LogP2.30
Rot. Bonds10

About N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111745831) has the molecular formula C21H42N4O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111745831
Molecular FormulaC21H42N4O2
Molecular Weight382.59 g/mol
Exact Mass382.33
IUPAC NameN'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CC(C)CC(C)C1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H42N4O2/c1-5-22-21(25-10-7-20(16-25)17-27-12-11-26-4)23-8-6-9-24-14-18(2)13-19(3)15-24/h18-20H,5-17H2,1-4H3,(H,22,23)
InChIKeyAQPVHPJIEGQQGY-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 52.30
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'-[3-(4-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111748472
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747794
N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748256
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747349
methyl 5-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111746692
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111745699
N'-[2-(3,5-difluorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746671
N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748544
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747813
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-[(4-methoxyphenyl)methoxy]propyl]pyrrolidine-1-carboximidamide
CID 111745713
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111745831) is N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCCN1CC(C)CC(C)C1)N1CCC(COCCOC)C1.
What is the InChIKey of N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is AQPVHPJIEGQQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O2/c1-5-22-21(25-10-7-20(16-25)17-27-12-11-26-4)23-8-6-9-24-14-18(2)13-19(3)15-24/h18-20H,5-17H2,1-4H3,(H,22,23).
What are the key properties of N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 382.59 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111745831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).