N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H37IN4O2 — CID 111732306

IUPACN-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-23-22(24-11-4-5-12-25-14-16-28-17-15-25)26-13-10-20(18-26)19-6-8-21(27-2)9-7-19;/h6-9,20H,3-5,10-18H2,1-2H3,(H,23,24);1H
InChIKeyRHAIXWBKIDBVBE-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.18
Rot. Bonds8

About N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111732306) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111732306
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC NameN-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-23-22(24-11-4-5-12-25-14-16-28-17-15-25)26-13-10-20(18-26)19-6-8-21(27-2)9-7-19;/h6-9,20H,3-5,10-18H2,1-2H3,(H,23,24);1H
InChIKeyRHAIXWBKIDBVBE-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(dimethylamino)propyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731845
N-ethyl-3-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)pyrrolidine-1-carboximidamide
CID 111731125
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731506
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731533
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731132
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111732138
N-[3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propyl]benzamide
CID 111732161
N-ethyl-3-(4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111731155
N-ethyl-3-(4-methoxyphenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731122
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426217
(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide
CID 111549952
N-ethyl-3-(4-methoxyphenyl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111732127

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111732306) is N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCN1CCOCC1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RHAIXWBKIDBVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-3-23-22(24-11-4-5-12-25-14-16-28-17-15-25)26-13-10-20(18-26)19-6-8-21(27-2)9-7-19;/h6-9,20H,3-5,10-18H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111732306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).