N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C21H43IN6O — CID 111727978

IUPACN-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H42N6O.HI/c1-5-22-21(27-7-6-19(17-27)25-12-14-28-15-13-25)23-16-20(18(2)3)26-10-8-24(4)9-11-26;/h18-20H,5-17H2,1-4H3,(H,22,23);1H
InChIKeyRTIZLYLJYNWCRZ-UHFFFAOYSA-N
MW522.52 g/mol
LogP1.25
Rot. Bonds6

About N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727978) has the molecular formula C21H43IN6O and a molecular weight of 522.52 g/mol. Its IUPAC name is N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727978
Molecular FormulaC21H43IN6O
Molecular Weight522.52 g/mol
Exact Mass522.25
IUPAC NameN-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H42N6O.HI/c1-5-22-21(27-7-6-19(17-27)25-12-14-28-15-13-25)23-16-20(18(2)3)26-10-8-24(4)9-11-26;/h18-20H,5-17H2,1-4H3,(H,22,23);1H
InChIKeyRTIZLYLJYNWCRZ-UHFFFAOYSA-N
XLogP1.25
TPSA46.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methylpiperazin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728062
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728063
N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728332
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'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111726513
N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725819
N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726505
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726843
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726072
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'-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111991568

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727978) is N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RTIZLYLJYNWCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O.HI/c1-5-22-21(27-7-6-19(17-27)25-12-14-28-15-13-25)23-16-20(18(2)3)26-10-8-24(4)9-11-26;/h18-20H,5-17H2,1-4H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 522.52 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).