N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C21H43IN6O — CID 111726072

IUPACN-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H42N6O.HI/c1-3-22-21(27-10-7-20(19-27)26-15-17-28-18-16-26)23-8-5-6-9-25-13-11-24(4-2)12-14-25;/h20H,3-19H2,1-2H3,(H,22,23);1H
InChIKeyWRUYKOWGHJIAAK-UHFFFAOYSA-N
MW522.52 g/mol
LogP1.39
Rot. Bonds8

About N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111726072) has the molecular formula C21H43IN6O and a molecular weight of 522.52 g/mol. Its IUPAC name is N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111726072
Molecular FormulaC21H43IN6O
Molecular Weight522.52 g/mol
Exact Mass522.25
IUPAC NameN-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H42N6O.HI/c1-3-22-21(27-10-7-20(19-27)26-15-17-28-18-16-26)23-8-5-6-9-25-13-11-24(4-2)12-14-25;/h20H,3-19H2,1-2H3,(H,22,23);1H
InChIKeyWRUYKOWGHJIAAK-UHFFFAOYSA-N
XLogP1.39
TPSA46.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 51.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728468
N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111726429
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726843
N'-(2-butoxyethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728652
N'-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142744
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726415
N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111728054
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111728018
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734061
1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111728393
N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727978
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726092

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111726072) is N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCN1CCN(CC)CC1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WRUYKOWGHJIAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O.HI/c1-3-22-21(27-10-7-20(19-27)26-15-17-28-18-16-26)23-8-5-6-9-25-13-11-24(4-2)12-14-25;/h20H,3-19H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 522.52 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111726072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).