N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C21H42IN5O2 — CID 111725726

IUPACN-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)N1CCC(N2CCOCC2)C1)N1CCOCC1.I
InChIInChI=1S/C21H41N5O2.HI/c1-4-18(5-2)20(25-10-14-28-15-11-25)16-23-21(22-3)26-7-6-19(17-26)24-8-12-27-13-9-24;/h18-20H,4-17H2,1-3H3,(H,22,23);1H
InChIKeyKHCJINBXYOAQOF-UHFFFAOYSA-N
MW523.50 g/mol
LogP1.72
Rot. Bonds7

About N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725726) has the molecular formula C21H42IN5O2 and a molecular weight of 523.50 g/mol. Its IUPAC name is N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725726
Molecular FormulaC21H42IN5O2
Molecular Weight523.50 g/mol
Exact Mass523.24
IUPAC NameN-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)N1CCC(N2CCOCC2)C1)N1CCOCC1.I
InChIInChI=1S/C21H41N5O2.HI/c1-4-18(5-2)20(25-10-14-28-15-11-25)16-23-21(22-3)26-7-6-19(17-26)24-8-12-27-13-9-24;/h18-20H,4-17H2,1-3H3,(H,22,23);1H
InChIKeyKHCJINBXYOAQOF-UHFFFAOYSA-N
XLogP1.72
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111725726) is N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCC(CC)C(CN/C(=N/C)N1CCC(N2CCOCC2)C1)N1CCOCC1.I.
What is the InChIKey of N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KHCJINBXYOAQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O2.HI/c1-4-18(5-2)20(25-10-14-28-15-11-25)16-23-21(22-3)26-7-6-19(17-26)24-8-12-27-13-9-24;/h18-20H,4-17H2,1-3H3,(H,22,23);1H.
What are the key properties of N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 523.50 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).